(4S)-4-[3-(5-chloro-1,3-dioxopyrido[1,2-c]pyrimidin-2-yl)-2-methylphenyl]-3-cyano-7-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide

C32H28ClN5O4 — CID 129237149

IUPAC(4S)-4-[3-(5-chloro-1,3-dioxopyrido[1,2-c]pyrimidin-2-yl)-2-methylphenyl]-3-cyano-7-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
SMILESCc1c([C@H]2c3c([nH]c4cc(C(C)(C)O)ccc34)C(C(N)=O)CC2C#N)cccc1-n1c(=O)cc2c(Cl)cccn2c1=O
InChIInChI=1S/C32H28ClN5O4/c1-16-19(6-4-8-24(16)38-26(39)14-25-22(33)7-5-11-37(25)31(38)41)27-17(15-34)12-21(30(35)40)29-28(27)20-10-9-18(32(2,3)42)13-23(20)36-29/h4-11,13-14,17,21,27,36,42H,12H2,1-3H3,(H2,35,40)/t17?,21?,27-/m0/s1
InChIKeySNZRSMVKMSGYMF-NAHGBKNOSA-N
MW582.06 g/mol
LogP4.37
Rot. Bonds4

About (4S)-4-[3-(5-chloro-1,3-dioxopyrido[1,2-c]pyrimidin-2-yl)-2-methylphenyl]-3-cyano-7-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide

(4S)-4-[3-(5-chloro-1,3-dioxopyrido[1,2-c]pyrimidin-2-yl)-2-methylphenyl]-3-cyano-7-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide (PubChem CID 129237149) has the molecular formula C32H28ClN5O4 and a molecular weight of 582.06 g/mol. Its IUPAC name is (4S)-4-[3-(5-chloro-1,3-dioxopyrido[1,2-c]pyrimidin-2-yl)-2-methylphenyl]-3-cyano-7-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide.

Molecular Properties

Compound Name(4S)-4-[3-(5-chloro-1,3-dioxopyrido[1,2-c]pyrimidin-2-yl)-2-methylphenyl]-3-cyano-7-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
PubChem CID129237149
Molecular FormulaC32H28ClN5O4
Molecular Weight582.06 g/mol
Exact Mass581.18
IUPAC Name(4S)-4-[3-(5-chloro-1,3-dioxopyrido[1,2-c]pyrimidin-2-yl)-2-methylphenyl]-3-cyano-7-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
SMILESCc1c([C@H]2c3c([nH]c4cc(C(C)(C)O)ccc34)C(C(N)=O)CC2C#N)cccc1-n1c(=O)cc2c(Cl)cccn2c1=O
InChIInChI=1S/C32H28ClN5O4/c1-16-19(6-4-8-24(16)38-26(39)14-25-22(33)7-5-11-37(25)31(38)41)27-17(15-34)12-21(30(35)40)29-28(27)20-10-9-18(32(2,3)42)13-23(20)36-29/h4-11,13-14,17,21,27,36,42H,12H2,1-3H3,(H2,35,40)/t17?,21?,27-/m0/s1
InChIKeySNZRSMVKMSGYMF-NAHGBKNOSA-N
XLogP4.37
TPSA146.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.06
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-(5-chloro-1,3-dioxopyrido[1,2-c]pyrimidin-2-yl)-2-methylphenyl]-3-cyano-7-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide?
The IUPAC name of (4S)-4-[3-(5-chloro-1,3-dioxopyrido[1,2-c]pyrimidin-2-yl)-2-methylphenyl]-3-cyano-7-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide (CID 129237149) is (4S)-4-[3-(5-chloro-1,3-dioxopyrido[1,2-c]pyrimidin-2-yl)-2-methylphenyl]-3-cyano-7-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide.
What is the SMILES notation for (4S)-4-[3-(5-chloro-1,3-dioxopyrido[1,2-c]pyrimidin-2-yl)-2-methylphenyl]-3-cyano-7-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide?
The canonical SMILES for (4S)-4-[3-(5-chloro-1,3-dioxopyrido[1,2-c]pyrimidin-2-yl)-2-methylphenyl]-3-cyano-7-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide is Cc1c([C@H]2c3c([nH]c4cc(C(C)(C)O)ccc34)C(C(N)=O)CC2C#N)cccc1-n1c(=O)cc2c(Cl)cccn2c1=O.
What is the InChIKey of (4S)-4-[3-(5-chloro-1,3-dioxopyrido[1,2-c]pyrimidin-2-yl)-2-methylphenyl]-3-cyano-7-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide?
The InChIKey is SNZRSMVKMSGYMF-NAHGBKNOSA-N. The full InChI is InChI=1S/C32H28ClN5O4/c1-16-19(6-4-8-24(16)38-26(39)14-25-22(33)7-5-11-37(25)31(38)41)27-17(15-34)12-21(30(35)40)29-28(27)20-10-9-18(32(2,3)42)13-23(20)36-29/h4-11,13-14,17,21,27,36,42H,12H2,1-3H3,(H2,35,40)/t17?,21?,27-/m0/s1.
What are the key properties of (4S)-4-[3-(5-chloro-1,3-dioxopyrido[1,2-c]pyrimidin-2-yl)-2-methylphenyl]-3-cyano-7-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide?
(4S)-4-[3-(5-chloro-1,3-dioxopyrido[1,2-c]pyrimidin-2-yl)-2-methylphenyl]-3-cyano-7-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide has a molecular weight of 582.06 g/mol, XLogP of 4.37, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-(5-chloro-1,3-dioxopyrido[1,2-c]pyrimidin-2-yl)-2-methylphenyl]-3-cyano-7-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide is sourced from PubChem (CID 129237149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).