3-(cyclohexen-1-yl)-6-[1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)imidazo[4,5-b]pyridin-2-one

C35H37N5O4S — CID 67077698

IUPAC3-(cyclohexen-1-yl)-6-[1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)imidazo[4,5-b]pyridin-2-one
SMILESC=C(C)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cnc4c(c3)n(CC3CCOCC3)c(=O)n4C3=CCCCC3)cc12
InChIInChI=1S/C35H37N5O4S/c1-23(2)31-22-39(45(42,43)29-11-9-24(3)10-12-29)33-30(31)17-26(19-36-33)27-18-32-34(37-20-27)40(28-7-5-4-6-8-28)35(41)38(32)21-25-13-15-44-16-14-25/h7,9-12,17-20,22,25H,1,4-6,8,13-16,21H2,2-3H3
InChIKeyIWWRENIBDLCACH-UHFFFAOYSA-N
MW623.78 g/mol
LogP6.63
Rot. Bonds7

About 3-(cyclohexen-1-yl)-6-[1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)imidazo[4,5-b]pyridin-2-one

3-(cyclohexen-1-yl)-6-[1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)imidazo[4,5-b]pyridin-2-one (PubChem CID 67077698) has the molecular formula C35H37N5O4S and a molecular weight of 623.78 g/mol. Its IUPAC name is 3-(cyclohexen-1-yl)-6-[1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-(cyclohexen-1-yl)-6-[1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)imidazo[4,5-b]pyridin-2-one
PubChem CID67077698
Molecular FormulaC35H37N5O4S
Molecular Weight623.78 g/mol
Exact Mass623.26
IUPAC Name3-(cyclohexen-1-yl)-6-[1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)imidazo[4,5-b]pyridin-2-one
SMILESC=C(C)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cnc4c(c3)n(CC3CCOCC3)c(=O)n4C3=CCCCC3)cc12
InChIInChI=1S/C35H37N5O4S/c1-23(2)31-22-39(45(42,43)29-11-9-24(3)10-12-29)33-30(31)17-26(19-36-33)27-18-32-34(37-20-27)40(28-7-5-4-6-8-28)35(41)38(32)21-25-13-15-44-16-14-25/h7,9-12,17-20,22,25H,1,4-6,8,13-16,21H2,2-3H3
InChIKeyIWWRENIBDLCACH-UHFFFAOYSA-N
XLogP6.63
TPSA101.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.78
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexen-1-yl)-6-[1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 3-(cyclohexen-1-yl)-6-[1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)imidazo[4,5-b]pyridin-2-one (CID 67077698) is 3-(cyclohexen-1-yl)-6-[1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-(cyclohexen-1-yl)-6-[1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-(cyclohexen-1-yl)-6-[1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)imidazo[4,5-b]pyridin-2-one is C=C(C)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cnc4c(c3)n(CC3CCOCC3)c(=O)n4C3=CCCCC3)cc12.
What is the InChIKey of 3-(cyclohexen-1-yl)-6-[1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)imidazo[4,5-b]pyridin-2-one?
The InChIKey is IWWRENIBDLCACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O4S/c1-23(2)31-22-39(45(42,43)29-11-9-24(3)10-12-29)33-30(31)17-26(19-36-33)27-18-32-34(37-20-27)40(28-7-5-4-6-8-28)35(41)38(32)21-25-13-15-44-16-14-25/h7,9-12,17-20,22,25H,1,4-6,8,13-16,21H2,2-3H3.
What are the key properties of 3-(cyclohexen-1-yl)-6-[1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)imidazo[4,5-b]pyridin-2-one?
3-(cyclohexen-1-yl)-6-[1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)imidazo[4,5-b]pyridin-2-one has a molecular weight of 623.78 g/mol, XLogP of 6.63, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexen-1-yl)-6-[1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 67077698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).