1-[(4R,7R)-4-methyl-15-(5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-4-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-5-yl]prop-2-en-1-one

C31H42N8O3 — CID 166819188

IUPAC1-[(4R,7R)-4-methyl-15-(5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-4-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H]2COc3c(OC[C@@H]4CCCN4C)nc4c(c3N2C[C@H]1C)CCN(c1ncnc2c1N(C)CCC2)C4
InChIInChI=1S/C31H42N8O3/c1-5-26(40)38-15-22-18-41-29-27(39(22)14-20(38)2)23-10-13-37(30-28-24(32-19-33-30)9-7-12-36(28)4)16-25(23)34-31(29)42-17-21-8-6-11-35(21)3/h5,19-22H,1,6-18H2,2-4H3/t20-,21+,22-/m1/s1
InChIKeyKZVFOBCJCGCIMP-BHIFYINESA-N
MW574.73 g/mol
LogP2.27
Rot. Bonds5

About 1-[(4R,7R)-4-methyl-15-(5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-4-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-5-yl]prop-2-en-1-one

1-[(4R,7R)-4-methyl-15-(5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-4-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-5-yl]prop-2-en-1-one (PubChem CID 166819188) has the molecular formula C31H42N8O3 and a molecular weight of 574.73 g/mol. Its IUPAC name is 1-[(4R,7R)-4-methyl-15-(5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-4-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4R,7R)-4-methyl-15-(5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-4-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-5-yl]prop-2-en-1-one
PubChem CID166819188
Molecular FormulaC31H42N8O3
Molecular Weight574.73 g/mol
Exact Mass574.34
IUPAC Name1-[(4R,7R)-4-methyl-15-(5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-4-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H]2COc3c(OC[C@@H]4CCCN4C)nc4c(c3N2C[C@H]1C)CCN(c1ncnc2c1N(C)CCC2)C4
InChIInChI=1S/C31H42N8O3/c1-5-26(40)38-15-22-18-41-29-27(39(22)14-20(38)2)23-10-13-37(30-28-24(32-19-33-30)9-7-12-36(28)4)16-25(23)34-31(29)42-17-21-8-6-11-35(21)3/h5,19-22H,1,6-18H2,2-4H3/t20-,21+,22-/m1/s1
InChIKeyKZVFOBCJCGCIMP-BHIFYINESA-N
XLogP2.27
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.73
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[(4R,7R)-4-methyl-15-(5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-4-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-5-yl]prop-2-en-1-one with MolForge

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

Launch Full Analysis

Related Compounds

1-[(4R,7R)-4-methyl-15-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-5-yl]prop-2-en-1-one
CID 166819207
1-[(4R,7R)-4-methyl-15-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-5-yl]prop-2-en-1-one
CID 166819140
(4R,7R)-4,9-dimethyl-15-(5-methyl-7,8-dihydro-6H-1,5-naphthyridin-4-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-2-enoyl-2,5,9,12,15-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-8-one
CID 166818837
2-[(4S)-15-(3,4-dihydro-1H-isochromen-8-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-2-enoyl-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile
CID 166819405
2-[(2S)-4-[7-(5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 166818575
2-[(4S)-15-(2-chloro-1-benzothiophen-4-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-2-enoyl-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile
CID 166819360
4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(5-methyl-6-oxo-7,8-dihydropyrido[3,2-d]pyrimidin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile
CID 166819293
4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile
CID 166819262
2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydroquinazolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 166819111
2-[(2S)-4-[8-(5-fluoro-1-methyl-3,4-dihydro-2H-1,7-naphthyridin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 166818581
7-(5-methyl-1H-indazol-4-yl)-4-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;sulfane
CID 160642562
2-[(2S)-4-[7-(5-fluoro-1-methyl-3,4-dihydro-2H-quinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 166818648

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,7R)-4-methyl-15-(5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-4-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-5-yl]prop-2-en-1-one?
The IUPAC name of 1-[(4R,7R)-4-methyl-15-(5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-4-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-5-yl]prop-2-en-1-one (CID 166819188) is 1-[(4R,7R)-4-methyl-15-(5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-4-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-5-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(4R,7R)-4-methyl-15-(5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-4-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-5-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(4R,7R)-4-methyl-15-(5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-4-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-5-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H]2COc3c(OC[C@@H]4CCCN4C)nc4c(c3N2C[C@H]1C)CCN(c1ncnc2c1N(C)CCC2)C4.
What is the InChIKey of 1-[(4R,7R)-4-methyl-15-(5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-4-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-5-yl]prop-2-en-1-one?
The InChIKey is KZVFOBCJCGCIMP-BHIFYINESA-N. The full InChI is InChI=1S/C31H42N8O3/c1-5-26(40)38-15-22-18-41-29-27(39(22)14-20(38)2)23-10-13-37(30-28-24(32-19-33-30)9-7-12-36(28)4)16-25(23)34-31(29)42-17-21-8-6-11-35(21)3/h5,19-22H,1,6-18H2,2-4H3/t20-,21+,22-/m1/s1.
What are the key properties of 1-[(4R,7R)-4-methyl-15-(5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-4-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-5-yl]prop-2-en-1-one?
1-[(4R,7R)-4-methyl-15-(5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-4-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-5-yl]prop-2-en-1-one has a molecular weight of 574.73 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,7R)-4-methyl-15-(5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-4-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-5-yl]prop-2-en-1-one is sourced from PubChem (CID 166819188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).