4-[2-chloro-4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one

C39H37ClN4O6S — CID 170961899

IUPAC4-[2-chloro-4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5nc(Cl)nc(C(COC6CCCCO6)(OC6CC6)c6ccccc6)c5c4)cn(C)c(=O)c32)cc1
InChIInChI=1S/C39H37ClN4O6S/c1-25-11-16-29(17-12-25)51(46,47)44-20-19-30-32(23-43(2)37(45)35(30)44)26-13-18-33-31(22-26)36(42-38(40)41-33)39(50-28-14-15-28,27-8-4-3-5-9-27)24-49-34-10-6-7-21-48-34/h3-5,8-9,11-13,16-20,22-23,28,34H,6-7,10,14-15,21,24H2,1-2H3
InChIKeyZVKMJIOYOJTOAB-UHFFFAOYSA-N
MW725.27 g/mol
LogP7.11
Rot. Bonds10

About 4-[2-chloro-4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one

4-[2-chloro-4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one (PubChem CID 170961899) has the molecular formula C39H37ClN4O6S and a molecular weight of 725.27 g/mol. Its IUPAC name is 4-[2-chloro-4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[2-chloro-4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
PubChem CID170961899
Molecular FormulaC39H37ClN4O6S
Molecular Weight725.27 g/mol
Exact Mass724.21
IUPAC Name4-[2-chloro-4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5nc(Cl)nc(C(COC6CCCCO6)(OC6CC6)c6ccccc6)c5c4)cn(C)c(=O)c32)cc1
InChIInChI=1S/C39H37ClN4O6S/c1-25-11-16-29(17-12-25)51(46,47)44-20-19-30-32(23-43(2)37(45)35(30)44)26-13-18-33-31(22-26)36(42-38(40)41-33)39(50-28-14-15-28,27-8-4-3-5-9-27)24-49-34-10-6-7-21-48-34/h3-5,8-9,11-13,16-20,22-23,28,34H,6-7,10,14-15,21,24H2,1-2H3
InChIKeyZVKMJIOYOJTOAB-UHFFFAOYSA-N
XLogP7.11
TPSA114.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.27
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-[2-chloro-4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one (CID 170961899) is 4-[2-chloro-4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]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-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[2-chloro-4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one is Cc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5nc(Cl)nc(C(COC6CCCCO6)(OC6CC6)c6ccccc6)c5c4)cn(C)c(=O)c32)cc1.
What is the InChIKey of 4-[2-chloro-4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?
The InChIKey is ZVKMJIOYOJTOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37ClN4O6S/c1-25-11-16-29(17-12-25)51(46,47)44-20-19-30-32(23-43(2)37(45)35(30)44)26-13-18-33-31(22-26)36(42-38(40)41-33)39(50-28-14-15-28,27-8-4-3-5-9-27)24-49-34-10-6-7-21-48-34/h3-5,8-9,11-13,16-20,22-23,28,34H,6-7,10,14-15,21,24H2,1-2H3.
What are the key properties of 4-[2-chloro-4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?
4-[2-chloro-4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one has a molecular weight of 725.27 g/mol, XLogP of 7.11, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 170961899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).