methyl 9-[3-(dimethylamino)propyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8-carboxylate

C40H45F3N6O5 — CID 166055906

IUPACmethyl 9-[3-(dimethylamino)propyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8-carboxylate
SMILESC=CC(=O)N1CC2C(C(=O)OC)N(CCCN(C)C)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C40H45F3N6O5/c1-9-29(51)47-20-27-37(40(53)54-8)46(17-11-16-45(6)7)38-36(48(27)19-23(47)5)24-18-26(42)31(30-25(41)12-10-13-28(30)50)32(43)35(24)49(39(38)52)34-22(4)14-15-44-33(34)21(2)3/h9-10,12-15,18,21,23,27,37,50H,1,11,16-17,19-20H2,2-8H3
InChIKeyKOQGYVTYOCHXLK-UHFFFAOYSA-N
MW746.83 g/mol
LogP5.51
Rot. Bonds9

About methyl 9-[3-(dimethylamino)propyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8-carboxylate

methyl 9-[3-(dimethylamino)propyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8-carboxylate (PubChem CID 166055906) has the molecular formula C40H45F3N6O5 and a molecular weight of 746.83 g/mol. Its IUPAC name is methyl 9-[3-(dimethylamino)propyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8-carboxylate.

Molecular Properties

Compound Namemethyl 9-[3-(dimethylamino)propyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8-carboxylate
PubChem CID166055906
Molecular FormulaC40H45F3N6O5
Molecular Weight746.83 g/mol
Exact Mass746.34
IUPAC Namemethyl 9-[3-(dimethylamino)propyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8-carboxylate
SMILESC=CC(=O)N1CC2C(C(=O)OC)N(CCCN(C)C)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C40H45F3N6O5/c1-9-29(51)47-20-27-37(40(53)54-8)46(17-11-16-45(6)7)38-36(48(27)19-23(47)5)24-18-26(42)31(30-25(41)12-10-13-28(30)50)32(43)35(24)49(39(38)52)34-22(4)14-15-44-33(34)21(2)3/h9-10,12-15,18,21,23,27,37,50H,1,11,16-17,19-20H2,2-8H3
InChIKeyKOQGYVTYOCHXLK-UHFFFAOYSA-N
XLogP5.51
TPSA111.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.83
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 9-[3-(dimethylamino)propyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 9-[3-(dimethylamino)propyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8-carboxylate?
The IUPAC name of methyl 9-[3-(dimethylamino)propyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8-carboxylate (CID 166055906) is methyl 9-[3-(dimethylamino)propyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8-carboxylate.
What is the SMILES notation for methyl 9-[3-(dimethylamino)propyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8-carboxylate?
The canonical SMILES for methyl 9-[3-(dimethylamino)propyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8-carboxylate is C=CC(=O)N1CC2C(C(=O)OC)N(CCCN(C)C)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.
What is the InChIKey of methyl 9-[3-(dimethylamino)propyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8-carboxylate?
The InChIKey is KOQGYVTYOCHXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45F3N6O5/c1-9-29(51)47-20-27-37(40(53)54-8)46(17-11-16-45(6)7)38-36(48(27)19-23(47)5)24-18-26(42)31(30-25(41)12-10-13-28(30)50)32(43)35(24)49(39(38)52)34-22(4)14-15-44-33(34)21(2)3/h9-10,12-15,18,21,23,27,37,50H,1,11,16-17,19-20H2,2-8H3.
What are the key properties of methyl 9-[3-(dimethylamino)propyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8-carboxylate?
methyl 9-[3-(dimethylamino)propyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8-carboxylate has a molecular weight of 746.83 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[3-(dimethylamino)propyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8-carboxylate is sourced from PubChem (CID 166055906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).