4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one

C38H44N6O6S — CID 164846684

IUPAC4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5nc(N6CCO[C@H](CO)C6)nc(N6CCOC[C@@H]6C6CCCCC6)c5c4)cn(C)c(=O)c32)cc1
InChIInChI=1S/C38H44N6O6S/c1-25-8-11-29(12-9-25)51(47,48)44-15-14-30-32(22-41(2)37(46)35(30)44)27-10-13-33-31(20-27)36(40-38(39-33)42-16-19-50-28(21-42)23-45)43-17-18-49-24-34(43)26-6-4-3-5-7-26/h8-15,20,22,26,28,34,45H,3-7,16-19,21,23-24H2,1-2H3/t28-,34+/m0/s1
InChIKeyVSGBUQXFVJFSPI-IPZQJPLYSA-N
MW712.87 g/mol
LogP4.48
Rot. Bonds7

About 4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one

4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one (PubChem CID 164846684) has the molecular formula C38H44N6O6S and a molecular weight of 712.87 g/mol. Its IUPAC name is 4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
PubChem CID164846684
Molecular FormulaC38H44N6O6S
Molecular Weight712.87 g/mol
Exact Mass712.30
IUPAC Name4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5nc(N6CCO[C@H](CO)C6)nc(N6CCOC[C@@H]6C6CCCCC6)c5c4)cn(C)c(=O)c32)cc1
InChIInChI=1S/C38H44N6O6S/c1-25-8-11-29(12-9-25)51(47,48)44-15-14-30-32(22-41(2)37(46)35(30)44)27-10-13-33-31(20-27)36(40-38(39-33)42-16-19-50-28(21-42)23-45)43-17-18-49-24-34(43)26-6-4-3-5-7-26/h8-15,20,22,26,28,34,45H,3-7,16-19,21,23-24H2,1-2H3/t28-,34+/m0/s1
InChIKeyVSGBUQXFVJFSPI-IPZQJPLYSA-N
XLogP4.48
TPSA132.02 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.87
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one with MolForge

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Related Compounds

4-[4-[(3S)-3-(4-fluorophenyl)morpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 155235098
4-[4-[3-(4-fluorophenyl)morpholin-4-yl]-2-[2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 155235099
4-[4-[(3S)-3-(4-fluorophenyl)morpholin-4-yl]-2-[2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 155244283
tert-butyl (2R,5S)-4-[1-[4-[2-amino-1-cyclopropyloxy-1-(4-fluorophenyl)ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 170961860
tert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(2-fluorophenyl)-2-hydroxyethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 170961936
tert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-hydroxyethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 170961970
tert-butyl (2R,5S)-4-[1-[4-[2-amino-1-cyclopropyloxy-1-(2-fluorophenyl)ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 170962036
tert-butyl (2R,5S)-4-[1-[4-[2-amino-1-cyclopropyloxy-1-(3-fluorophenyl)ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 170962102
(2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid
CID 174206165
(2R,5S)-4-[1-[4-[2-amino-1-cyclopropyloxy-1-(2-fluorophenyl)ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid
CID 174208364
(2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-hydroxyethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid
CID 174208539
(2R,5S)-4-[1-[4-[2-amino-1-cyclopropyloxy-1-(4-fluorophenyl)ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid
CID 174208864

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one (CID 164846684) is 4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one is Cc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5nc(N6CCO[C@H](CO)C6)nc(N6CCOC[C@@H]6C6CCCCC6)c5c4)cn(C)c(=O)c32)cc1.
What is the InChIKey of 4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?
The InChIKey is VSGBUQXFVJFSPI-IPZQJPLYSA-N. The full InChI is InChI=1S/C38H44N6O6S/c1-25-8-11-29(12-9-25)51(47,48)44-15-14-30-32(22-41(2)37(46)35(30)44)27-10-13-33-31(20-27)36(40-38(39-33)42-16-19-50-28(21-42)23-45)43-17-18-49-24-34(43)26-6-4-3-5-7-26/h8-15,20,22,26,28,34,45H,3-7,16-19,21,23-24H2,1-2H3/t28-,34+/m0/s1.
What are the key properties of 4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?
4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one has a molecular weight of 712.87 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 164846684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).