(2R)-2-amino-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-1-ol;benzyl N-[(2R)-1-[methoxy(methyl)amino]-1-oxobutan-2-yl]carbamate;2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[(1S,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl]acetamide;methane;(2R)-2-methyl-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-1-ol;(2S)-2-methyl-1-quinolin-6-ylbutan-1-ol;(2R)-2-methyl-1-quinolin-6-ylbutan-1-ol;(2R)-2-methyl-1-quinolin-6-ylbutan-1-one;(2R)-2-methyl-1-quinolin-6-ylpropane-1,3-diol

C129H155ClF2N14O14 — CID 157241207

IUPAC(2R)-2-amino-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-1-ol;benzyl N-[(2R)-1-[methoxy(methyl)amino]-1-oxobutan-2-yl]carbamate;2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[(1S,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl]acetamide;methane;(2R)-2-methyl-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-1-ol;(2S)-2-methyl-1-quinolin-6-ylbutan-1-ol;(2R)-2-methyl-1-quinolin-6-ylbutan-1-ol;(2R)-2-methyl-1-quinolin-6-ylbutan-1-one;(2R)-2-methyl-1-quinolin-6-ylpropane-1,3-diol
SMILESC.CC[C@@H](C)C(=O)c1ccc2ncccc2c1.CC[C@@H](C)C(O)c1ccc2ncccc2c1.CC[C@@H](NC(=O)OCc1ccccc1)C(=O)N(C)OC.CC[C@H](C)C(O)c1ccc2ncccc2c1.C[C@H](CN1CCCC1)C(O)c1ccc2ncccc2c1.C[C@H](CO)C(O)c1ccc2ncccc2c1.N[C@H](CN1CCCC1)C(O)c1ccc2ncccc2c1.O=C(N[C@H](CN1CCCC1)[C@@H](O)c1ccc2ncccc2c1)C(F)(F)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C26H24ClF2N3O3.C17H22N2O.C16H21N3O.C14H20N2O4.2C14H17NO.C14H15NO.C13H15NO2.CH4/c27-19-6-8-22-18(13-19)14-23(35-22)26(28,29)25(34)31-21(15-32-10-1-2-11-32)24(33)17-5-7-20-16(12-17)4-3-9-30-20;1-13(12-19-9-2-3-10-19)17(20)15-6-7-16-14(11-15)5-4-8-18-16;17-14(11-19-8-1-2-9-19)16(20)13-5-6-15-12(10-13)4-3-7-18-15;1-4-12(13(17)16(2)19-3)15-14(18)20-10-11-8-6-5-7-9-11;3*1-3-10(2)14(16)12-6-7-13-11(9-12)5-4-8-15-13;1-9(8-15)13(16)11-4-5-12-10(7-11)3-2-6-14-12;/h3-9,12-14,21,24,33H,1-2,10-11,15H2,(H,31,34);4-8,11,13,17,20H,2-3,9-10,12H2,1H3;3-7,10,14,16,20H,1-2,8-9,11,17H2;5-9,12H,4,10H2,1-3H3,(H,15,18);2*4-10,14,16H,3H2,1-2H3;4-10H,3H2,1-2H3;2-7,9,13,15-16H,8H2,1H3;1H4/t21-,24+;13-,17?;14-,16?;12-;2*10-,14?;10-;9-,13?;/m11111011./s1
InChIKeyAVFULLHGPBKEAY-ONYDJTHCSA-N
MW2199.19 g/mol
LogP24.07
Rot. Bonds33

About (2R)-2-amino-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-1-ol;benzyl N-[(2R)-1-[methoxy(methyl)amino]-1-oxobutan-2-yl]carbamate;2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[(1S,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl]acetamide;methane;(2R)-2-methyl-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-1-ol;(2S)-2-methyl-1-quinolin-6-ylbutan-1-ol;(2R)-2-methyl-1-quinolin-6-ylbutan-1-ol;(2R)-2-methyl-1-quinolin-6-ylbutan-1-one;(2R)-2-methyl-1-quinolin-6-ylpropane-1,3-diol

(2R)-2-amino-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-1-ol;benzyl N-[(2R)-1-[methoxy(methyl)amino]-1-oxobutan-2-yl]carbamate;2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[(1S,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl]acetamide;methane;(2R)-2-methyl-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-1-ol;(2S)-2-methyl-1-quinolin-6-ylbutan-1-ol;(2R)-2-methyl-1-quinolin-6-ylbutan-1-ol;(2R)-2-methyl-1-quinolin-6-ylbutan-1-one;(2R)-2-methyl-1-quinolin-6-ylpropane-1,3-diol (PubChem CID 157241207) has the molecular formula C129H155ClF2N14O14 and a molecular weight of 2199.19 g/mol. Its IUPAC name is (2R)-2-amino-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-1-ol;benzyl N-[(2R)-1-[methoxy(methyl)amino]-1-oxobutan-2-yl]carbamate;2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[(1S,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl]acetamide;methane;(2R)-2-methyl-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-1-ol;(2S)-2-methyl-1-quinolin-6-ylbutan-1-ol;(2R)-2-methyl-1-quinolin-6-ylbutan-1-ol;(2R)-2-methyl-1-quinolin-6-ylbutan-1-one;(2R)-2-methyl-1-quinolin-6-ylpropane-1,3-diol.

Molecular Properties

Compound Name(2R)-2-amino-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-1-ol;benzyl N-[(2R)-1-[methoxy(methyl)amino]-1-oxobutan-2-yl]carbamate;2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[(1S,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl]acetamide;methane;(2R)-2-methyl-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-1-ol;(2S)-2-methyl-1-quinolin-6-ylbutan-1-ol;(2R)-2-methyl-1-quinolin-6-ylbutan-1-ol;(2R)-2-methyl-1-quinolin-6-ylbutan-1-one;(2R)-2-methyl-1-quinolin-6-ylpropane-1,3-diol
PubChem CID157241207
Molecular FormulaC129H155ClF2N14O14
Molecular Weight2199.19 g/mol
Exact Mass2197.15
IUPAC Name(2R)-2-amino-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-1-ol;benzyl N-[(2R)-1-[methoxy(methyl)amino]-1-oxobutan-2-yl]carbamate;2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[(1S,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl]acetamide;methane;(2R)-2-methyl-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-1-ol;(2S)-2-methyl-1-quinolin-6-ylbutan-1-ol;(2R)-2-methyl-1-quinolin-6-ylbutan-1-ol;(2R)-2-methyl-1-quinolin-6-ylbutan-1-one;(2R)-2-methyl-1-quinolin-6-ylpropane-1,3-diol
SMILESC.CC[C@@H](C)C(=O)c1ccc2ncccc2c1.CC[C@@H](C)C(O)c1ccc2ncccc2c1.CC[C@@H](NC(=O)OCc1ccccc1)C(=O)N(C)OC.CC[C@H](C)C(O)c1ccc2ncccc2c1.C[C@H](CN1CCCC1)C(O)c1ccc2ncccc2c1.C[C@H](CO)C(O)c1ccc2ncccc2c1.N[C@H](CN1CCCC1)C(O)c1ccc2ncccc2c1.O=C(N[C@H](CN1CCCC1)[C@@H](O)c1ccc2ncccc2c1)C(F)(F)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C26H24ClF2N3O3.C17H22N2O.C16H21N3O.C14H20N2O4.2C14H17NO.C14H15NO.C13H15NO2.CH4/c27-19-6-8-22-18(13-19)14-23(35-22)26(28,29)25(34)31-21(15-32-10-1-2-11-32)24(33)17-5-7-20-16(12-17)4-3-9-30-20;1-13(12-19-9-2-3-10-19)17(20)15-6-7-16-14(11-15)5-4-8-18-16;17-14(11-19-8-1-2-9-19)16(20)13-5-6-15-12(10-13)4-3-7-18-15;1-4-12(13(17)16(2)19-3)15-14(18)20-10-11-8-6-5-7-9-11;3*1-3-10(2)14(16)12-6-7-13-11(9-12)5-4-8-15-13;1-9(8-15)13(16)11-4-5-12-10(7-11)3-2-6-14-12;/h3-9,12-14,21,24,33H,1-2,10-11,15H2,(H,31,34);4-8,11,13,17,20H,2-3,9-10,12H2,1H3;3-7,10,14,16,20H,1-2,8-9,11,17H2;5-9,12H,4,10H2,1-3H3,(H,15,18);2*4-10,14,16H,3H2,1-2H3;4-10H,3H2,1-2H3;2-7,9,13,15-16H,8H2,1H3;1H4/t21-,24+;13-,17?;14-,16?;12-;2*10-,14?;10-;9-,13?;/m11111011./s1
InChIKeyAVFULLHGPBKEAY-ONYDJTHCSA-N
XLogP24.07
TPSA394.76 Ų
H-Bond Donors10
H-Bond Acceptors25
Rotatable Bonds33
Heavy Atoms160
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002199.19
LogP ≤ 524.07
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R)-2-amino-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-1-ol;benzyl N-[(2R)-1-[methoxy(methyl)amino]-1-oxobutan-2-yl]carbamate;2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[(1S,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl]acetamide;methane;(2R)-2-methyl-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-1-ol;(2S)-2-methyl-1-quinolin-6-ylbutan-1-ol;(2R)-2-methyl-1-quinolin-6-ylbutan-1-ol;(2R)-2-methyl-1-quinolin-6-ylbutan-1-one;(2R)-2-methyl-1-quinolin-6-ylpropane-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-1-ol;benzyl N-[(2R)-1-[methoxy(methyl)amino]-1-oxobutan-2-yl]carbamate;2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[(1S,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl]acetamide;methane;(2R)-2-methyl-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-1-ol;(2S)-2-methyl-1-quinolin-6-ylbutan-1-ol;(2R)-2-methyl-1-quinolin-6-ylbutan-1-ol;(2R)-2-methyl-1-quinolin-6-ylbutan-1-one;(2R)-2-methyl-1-quinolin-6-ylpropane-1,3-diol?
The IUPAC name of (2R)-2-amino-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-1-ol;benzyl N-[(2R)-1-[methoxy(methyl)amino]-1-oxobutan-2-yl]carbamate;2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[(1S,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl]acetamide;methane;(2R)-2-methyl-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-1-ol;(2S)-2-methyl-1-quinolin-6-ylbutan-1-ol;(2R)-2-methyl-1-quinolin-6-ylbutan-1-ol;(2R)-2-methyl-1-quinolin-6-ylbutan-1-one;(2R)-2-methyl-1-quinolin-6-ylpropane-1,3-diol (CID 157241207) is (2R)-2-amino-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-1-ol;benzyl N-[(2R)-1-[methoxy(methyl)amino]-1-oxobutan-2-yl]carbamate;2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[(1S,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl]acetamide;methane;(2R)-2-methyl-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-1-ol;(2S)-2-methyl-1-quinolin-6-ylbutan-1-ol;(2R)-2-methyl-1-quinolin-6-ylbutan-1-ol;(2R)-2-methyl-1-quinolin-6-ylbutan-1-one;(2R)-2-methyl-1-quinolin-6-ylpropane-1,3-diol.
What is the SMILES notation for (2R)-2-amino-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-1-ol;benzyl N-[(2R)-1-[methoxy(methyl)amino]-1-oxobutan-2-yl]carbamate;2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[(1S,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl]acetamide;methane;(2R)-2-methyl-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-1-ol;(2S)-2-methyl-1-quinolin-6-ylbutan-1-ol;(2R)-2-methyl-1-quinolin-6-ylbutan-1-ol;(2R)-2-methyl-1-quinolin-6-ylbutan-1-one;(2R)-2-methyl-1-quinolin-6-ylpropane-1,3-diol?
The canonical SMILES for (2R)-2-amino-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-1-ol;benzyl N-[(2R)-1-[methoxy(methyl)amino]-1-oxobutan-2-yl]carbamate;2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[(1S,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl]acetamide;methane;(2R)-2-methyl-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-1-ol;(2S)-2-methyl-1-quinolin-6-ylbutan-1-ol;(2R)-2-methyl-1-quinolin-6-ylbutan-1-ol;(2R)-2-methyl-1-quinolin-6-ylbutan-1-one;(2R)-2-methyl-1-quinolin-6-ylpropane-1,3-diol is C.CC[C@@H](C)C(=O)c1ccc2ncccc2c1.CC[C@@H](C)C(O)c1ccc2ncccc2c1.CC[C@@H](NC(=O)OCc1ccccc1)C(=O)N(C)OC.CC[C@H](C)C(O)c1ccc2ncccc2c1.C[C@H](CN1CCCC1)C(O)c1ccc2ncccc2c1.C[C@H](CO)C(O)c1ccc2ncccc2c1.N[C@H](CN1CCCC1)C(O)c1ccc2ncccc2c1.O=C(N[C@H](CN1CCCC1)[C@@H](O)c1ccc2ncccc2c1)C(F)(F)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of (2R)-2-amino-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-1-ol;benzyl N-[(2R)-1-[methoxy(methyl)amino]-1-oxobutan-2-yl]carbamate;2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[(1S,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl]acetamide;methane;(2R)-2-methyl-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-1-ol;(2S)-2-methyl-1-quinolin-6-ylbutan-1-ol;(2R)-2-methyl-1-quinolin-6-ylbutan-1-ol;(2R)-2-methyl-1-quinolin-6-ylbutan-1-one;(2R)-2-methyl-1-quinolin-6-ylpropane-1,3-diol?
The InChIKey is AVFULLHGPBKEAY-ONYDJTHCSA-N. The full InChI is InChI=1S/C26H24ClF2N3O3.C17H22N2O.C16H21N3O.C14H20N2O4.2C14H17NO.C14H15NO.C13H15NO2.CH4/c27-19-6-8-22-18(13-19)14-23(35-22)26(28,29)25(34)31-21(15-32-10-1-2-11-32)24(33)17-5-7-20-16(12-17)4-3-9-30-20;1-13(12-19-9-2-3-10-19)17(20)15-6-7-16-14(11-15)5-4-8-18-16;17-14(11-19-8-1-2-9-19)16(20)13-5-6-15-12(10-13)4-3-7-18-15;1-4-12(13(17)16(2)19-3)15-14(18)20-10-11-8-6-5-7-9-11;3*1-3-10(2)14(16)12-6-7-13-11(9-12)5-4-8-15-13;1-9(8-15)13(16)11-4-5-12-10(7-11)3-2-6-14-12;/h3-9,12-14,21,24,33H,1-2,10-11,15H2,(H,31,34);4-8,11,13,17,20H,2-3,9-10,12H2,1H3;3-7,10,14,16,20H,1-2,8-9,11,17H2;5-9,12H,4,10H2,1-3H3,(H,15,18);2*4-10,14,16H,3H2,1-2H3;4-10H,3H2,1-2H3;2-7,9,13,15-16H,8H2,1H3;1H4/t21-,24+;13-,17?;14-,16?;12-;2*10-,14?;10-;9-,13?;/m11111011./s1.
What are the key properties of (2R)-2-amino-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-1-ol;benzyl N-[(2R)-1-[methoxy(methyl)amino]-1-oxobutan-2-yl]carbamate;2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[(1S,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl]acetamide;methane;(2R)-2-methyl-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-1-ol;(2S)-2-methyl-1-quinolin-6-ylbutan-1-ol;(2R)-2-methyl-1-quinolin-6-ylbutan-1-ol;(2R)-2-methyl-1-quinolin-6-ylbutan-1-one;(2R)-2-methyl-1-quinolin-6-ylpropane-1,3-diol?
(2R)-2-amino-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-1-ol;benzyl N-[(2R)-1-[methoxy(methyl)amino]-1-oxobutan-2-yl]carbamate;2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[(1S,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl]acetamide;methane;(2R)-2-methyl-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-1-ol;(2S)-2-methyl-1-quinolin-6-ylbutan-1-ol;(2R)-2-methyl-1-quinolin-6-ylbutan-1-ol;(2R)-2-methyl-1-quinolin-6-ylbutan-1-one;(2R)-2-methyl-1-quinolin-6-ylpropane-1,3-diol has a molecular weight of 2199.19 g/mol, XLogP of 24.07, 33 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-1-ol;benzyl N-[(2R)-1-[methoxy(methyl)amino]-1-oxobutan-2-yl]carbamate;2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[(1S,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl]acetamide;methane;(2R)-2-methyl-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-1-ol;(2S)-2-methyl-1-quinolin-6-ylbutan-1-ol;(2R)-2-methyl-1-quinolin-6-ylbutan-1-ol;(2R)-2-methyl-1-quinolin-6-ylbutan-1-one;(2R)-2-methyl-1-quinolin-6-ylpropane-1,3-diol is sourced from PubChem (CID 157241207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).