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

C33H34ClN5O4S — CID 155714961

IUPAC4-[2-chloro-4-[(3S)-3-cyclohexylmorpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5nc(Cl)nc(N6CCOC[C@@H]6C6CCCCC6)c5c4)cn(C)c(=O)c32)cc1
InChIInChI=1S/C33H34ClN5O4S/c1-21-8-11-24(12-9-21)44(41,42)39-15-14-25-27(19-37(2)32(40)30(25)39)23-10-13-28-26(18-23)31(36-33(34)35-28)38-16-17-43-20-29(38)22-6-4-3-5-7-22/h8-15,18-19,22,29H,3-7,16-17,20H2,1-2H3/t29-/m1/s1
InChIKeySPNXDPQGXWLWPR-GDLZYMKVSA-N
MW632.19 g/mol
LogP5.93
Rot. Bonds5

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

4-[2-chloro-4-[(3S)-3-cyclohexylmorpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one (PubChem CID 155714961) has the molecular formula C33H34ClN5O4S and a molecular weight of 632.19 g/mol. Its IUPAC name is 4-[2-chloro-4-[(3S)-3-cyclohexylmorpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[2-chloro-4-[(3S)-3-cyclohexylmorpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
PubChem CID155714961
Molecular FormulaC33H34ClN5O4S
Molecular Weight632.19 g/mol
Exact Mass631.20
IUPAC Name4-[2-chloro-4-[(3S)-3-cyclohexylmorpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5nc(Cl)nc(N6CCOC[C@@H]6C6CCCCC6)c5c4)cn(C)c(=O)c32)cc1
InChIInChI=1S/C33H34ClN5O4S/c1-21-8-11-24(12-9-21)44(41,42)39-15-14-25-27(19-37(2)32(40)30(25)39)23-10-13-28-26(18-23)31(36-33(34)35-28)38-16-17-43-20-29(38)22-6-4-3-5-7-22/h8-15,18-19,22,29H,3-7,16-17,20H2,1-2H3/t29-/m1/s1
InChIKeySPNXDPQGXWLWPR-GDLZYMKVSA-N
XLogP5.93
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.19
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-[(3S)-3-cyclohexylmorpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-[2-chloro-4-[(3S)-3-cyclohexylmorpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one (CID 155714961) is 4-[2-chloro-4-[(3S)-3-cyclohexylmorpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-[2-chloro-4-[(3S)-3-cyclohexylmorpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[2-chloro-4-[(3S)-3-cyclohexylmorpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one is Cc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5nc(Cl)nc(N6CCOC[C@@H]6C6CCCCC6)c5c4)cn(C)c(=O)c32)cc1.
What is the InChIKey of 4-[2-chloro-4-[(3S)-3-cyclohexylmorpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?
The InChIKey is SPNXDPQGXWLWPR-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H34ClN5O4S/c1-21-8-11-24(12-9-21)44(41,42)39-15-14-25-27(19-37(2)32(40)30(25)39)23-10-13-28-26(18-23)31(36-33(34)35-28)38-16-17-43-20-29(38)22-6-4-3-5-7-22/h8-15,18-19,22,29H,3-7,16-17,20H2,1-2H3/t29-/m1/s1.
What are the key properties of 4-[2-chloro-4-[(3S)-3-cyclohexylmorpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?
4-[2-chloro-4-[(3S)-3-cyclohexylmorpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one has a molecular weight of 632.19 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-[(3S)-3-cyclohexylmorpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 155714961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).