tert-butyl (3S,4R)-3-(isoquinoline-3-carbonylamino)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-3-amine;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;N-[(3S,4R)-4-phenylpyrrolidin-3-yl]isoquinoline-3-carboxamide

C72H83N9O8 — CID 158900768

IUPACtert-butyl (3S,4R)-3-(isoquinoline-3-carbonylamino)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-3-amine;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;N-[(3S,4R)-4-phenylpyrrolidin-3-yl]isoquinoline-3-carboxamide
SMILESC.C.CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](NC(=O)c2cc3ccccc3cn2)[C@H](c2ccccc2)C1.Nc1cc2ccccc2cn1.O=C(N[C@@H]1CNC[C@H]1c1ccccc1)c1cc2ccccc2cn1
InChIInChI=1S/C25H27N3O3.C20H19N3O.C16H21NO4.C9H8N2.2CH4/c1-25(2,3)31-24(30)28-15-20(17-9-5-4-6-10-17)22(16-28)27-23(29)21-13-18-11-7-8-12-19(18)14-26-21;24-20(18-10-15-8-4-5-9-16(15)11-22-18)23-19-13-21-12-17(19)14-6-2-1-3-7-14;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;10-9-5-7-3-1-2-4-8(7)6-11-9;;/h4-14,20,22H,15-16H2,1-3H3,(H,27,29);1-11,17,19,21H,12-13H2,(H,23,24);4-8,12-13H,9-10H2,1-3H3,(H,18,19);1-6H,(H2,10,11);2*1H4/t20-,22+;17-,19+;12-,13+;;;/m000.../s1
InChIKeyJFKJTWMLKJYRBD-AAWJOHHKSA-N
MW1202.51 g/mol
LogP12.90
Rot. Bonds8

About tert-butyl (3S,4R)-3-(isoquinoline-3-carbonylamino)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-3-amine;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;N-[(3S,4R)-4-phenylpyrrolidin-3-yl]isoquinoline-3-carboxamide

tert-butyl (3S,4R)-3-(isoquinoline-3-carbonylamino)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-3-amine;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;N-[(3S,4R)-4-phenylpyrrolidin-3-yl]isoquinoline-3-carboxamide (PubChem CID 158900768) has the molecular formula C72H83N9O8 and a molecular weight of 1202.51 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-(isoquinoline-3-carbonylamino)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-3-amine;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;N-[(3S,4R)-4-phenylpyrrolidin-3-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-(isoquinoline-3-carbonylamino)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-3-amine;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;N-[(3S,4R)-4-phenylpyrrolidin-3-yl]isoquinoline-3-carboxamide
PubChem CID158900768
Molecular FormulaC72H83N9O8
Molecular Weight1202.51 g/mol
Exact Mass1201.64
IUPAC Nametert-butyl (3S,4R)-3-(isoquinoline-3-carbonylamino)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-3-amine;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;N-[(3S,4R)-4-phenylpyrrolidin-3-yl]isoquinoline-3-carboxamide
SMILESC.C.CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](NC(=O)c2cc3ccccc3cn2)[C@H](c2ccccc2)C1.Nc1cc2ccccc2cn1.O=C(N[C@@H]1CNC[C@H]1c1ccccc1)c1cc2ccccc2cn1
InChIInChI=1S/C25H27N3O3.C20H19N3O.C16H21NO4.C9H8N2.2CH4/c1-25(2,3)31-24(30)28-15-20(17-9-5-4-6-10-17)22(16-28)27-23(29)21-13-18-11-7-8-12-19(18)14-26-21;24-20(18-10-15-8-4-5-9-16(15)11-22-18)23-19-13-21-12-17(19)14-6-2-1-3-7-14;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;10-9-5-7-3-1-2-4-8(7)6-11-9;;/h4-14,20,22H,15-16H2,1-3H3,(H,27,29);1-11,17,19,21H,12-13H2,(H,23,24);4-8,12-13H,9-10H2,1-3H3,(H,18,19);1-6H,(H2,10,11);2*1H4/t20-,22+;17-,19+;12-,13+;;;/m000.../s1
InChIKeyJFKJTWMLKJYRBD-AAWJOHHKSA-N
XLogP12.90
TPSA231.30 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001202.51
LogP ≤ 512.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze tert-butyl (3S,4R)-3-(isoquinoline-3-carbonylamino)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-3-amine;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;N-[(3S,4R)-4-phenylpyrrolidin-3-yl]isoquinoline-3-carboxamide with MolForge

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Related Compounds

(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-17,20-diethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione;2-[(5R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetic acid;3-[(17,20-diethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-2-yl)amino]benzamide;ethyl 2-[(5R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetate;ethyl 2-[(5R)-2-(3-carbamoylanilino)-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetate
CID 157274507
tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-5-amine;(3S,4R)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 158829504
tert-butyl (3S,4R)-3-(isoquinolin-1-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-1-amine;(3S,4R)-N-isoquinolin-1-yl-4-phenylpyrrolidine-3-carboxamide;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 159175192
2-[2-oxo-4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]piperidin-1-yl]acetic acid;(1S)-1-phenyl-1-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]piperazin-1-yl]propan-2-one;(1R)-1-phenyl-1-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]piperazin-1-yl]propan-2-one;(2R)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-3-yl)butylcarbamoyl]pyrrolidin-1-yl]acetic acid;(2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-3-yl)butylcarbamoyl]pyrrolidin-1-yl]acetic acid;(2R)-2-phenyl-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid
CID 159241465
tert-butyl (2S)-2-[2-[6-[6-(cyclopentanecarbonylamino)-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate;2-phenylacetic acid
CID 159888418
tert-butyl (3R,4S)-3-phenyl-4-(quinolin-8-ylcarbamoyl)pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-quinolin-8-ylpyrrolidine-3-carboxamide;quinolin-8-amine
CID 160400617
CID 161216618
CID 161216618
CID 161312456
CID 161312456
CID 161312461
CID 161312461
tert-butyl (3R,4S)-3-phenyl-4-(quinolin-5-ylcarbamoyl)pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-quinolin-5-ylpyrrolidine-3-carboxamide;quinolin-5-amine
CID 161421031
tert-butyl (3S,4R)-3-[(3-methylisoquinolin-5-yl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate;methane;3-methylisoquinolin-5-amine;(3S,4R)-N-(7-methylnaphthalen-1-yl)-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 161713673

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-(isoquinoline-3-carbonylamino)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-3-amine;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;N-[(3S,4R)-4-phenylpyrrolidin-3-yl]isoquinoline-3-carboxamide?
The IUPAC name of tert-butyl (3S,4R)-3-(isoquinoline-3-carbonylamino)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-3-amine;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;N-[(3S,4R)-4-phenylpyrrolidin-3-yl]isoquinoline-3-carboxamide (CID 158900768) is tert-butyl (3S,4R)-3-(isoquinoline-3-carbonylamino)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-3-amine;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;N-[(3S,4R)-4-phenylpyrrolidin-3-yl]isoquinoline-3-carboxamide.
What is the SMILES notation for tert-butyl (3S,4R)-3-(isoquinoline-3-carbonylamino)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-3-amine;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;N-[(3S,4R)-4-phenylpyrrolidin-3-yl]isoquinoline-3-carboxamide?
The canonical SMILES for tert-butyl (3S,4R)-3-(isoquinoline-3-carbonylamino)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-3-amine;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;N-[(3S,4R)-4-phenylpyrrolidin-3-yl]isoquinoline-3-carboxamide is C.C.CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](NC(=O)c2cc3ccccc3cn2)[C@H](c2ccccc2)C1.Nc1cc2ccccc2cn1.O=C(N[C@@H]1CNC[C@H]1c1ccccc1)c1cc2ccccc2cn1.
What is the InChIKey of tert-butyl (3S,4R)-3-(isoquinoline-3-carbonylamino)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-3-amine;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;N-[(3S,4R)-4-phenylpyrrolidin-3-yl]isoquinoline-3-carboxamide?
The InChIKey is JFKJTWMLKJYRBD-AAWJOHHKSA-N. The full InChI is InChI=1S/C25H27N3O3.C20H19N3O.C16H21NO4.C9H8N2.2CH4/c1-25(2,3)31-24(30)28-15-20(17-9-5-4-6-10-17)22(16-28)27-23(29)21-13-18-11-7-8-12-19(18)14-26-21;24-20(18-10-15-8-4-5-9-16(15)11-22-18)23-19-13-21-12-17(19)14-6-2-1-3-7-14;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;10-9-5-7-3-1-2-4-8(7)6-11-9;;/h4-14,20,22H,15-16H2,1-3H3,(H,27,29);1-11,17,19,21H,12-13H2,(H,23,24);4-8,12-13H,9-10H2,1-3H3,(H,18,19);1-6H,(H2,10,11);2*1H4/t20-,22+;17-,19+;12-,13+;;;/m000.../s1.
What are the key properties of tert-butyl (3S,4R)-3-(isoquinoline-3-carbonylamino)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-3-amine;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;N-[(3S,4R)-4-phenylpyrrolidin-3-yl]isoquinoline-3-carboxamide?
tert-butyl (3S,4R)-3-(isoquinoline-3-carbonylamino)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-3-amine;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;N-[(3S,4R)-4-phenylpyrrolidin-3-yl]isoquinoline-3-carboxamide has a molecular weight of 1202.51 g/mol, XLogP of 12.90, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-(isoquinoline-3-carbonylamino)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-3-amine;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;N-[(3S,4R)-4-phenylpyrrolidin-3-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 158900768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).