2-[(4-hydroxycyclohexyl)amino]-4-(3-propyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide

C32H33N5O2 — CID 67500157

IUPAC2-[(4-hydroxycyclohexyl)amino]-4-(3-propyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide
SMILESCCCc1cn(-c2ccc(C(N)=O)c(NC3CCC(O)CC3)c2)c2nccc(-c3cnc4ccccc4c3)c12
InChIInChI=1S/C32H33N5O2/c1-2-5-21-19-37(24-10-13-27(31(33)39)29(17-24)36-23-8-11-25(38)12-9-23)32-30(21)26(14-15-34-32)22-16-20-6-3-4-7-28(20)35-18-22/h3-4,6-7,10,13-19,23,25,36,38H,2,5,8-9,11-12H2,1H3,(H2,33,39)
InChIKeyVFNVFBRNJGWKQM-UHFFFAOYSA-N
MW519.65 g/mol
LogP6.01
Rot. Bonds7

About 2-[(4-hydroxycyclohexyl)amino]-4-(3-propyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide

2-[(4-hydroxycyclohexyl)amino]-4-(3-propyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide (PubChem CID 67500157) has the molecular formula C32H33N5O2 and a molecular weight of 519.65 g/mol. Its IUPAC name is 2-[(4-hydroxycyclohexyl)amino]-4-(3-propyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide.

Molecular Properties

Compound Name2-[(4-hydroxycyclohexyl)amino]-4-(3-propyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide
PubChem CID67500157
Molecular FormulaC32H33N5O2
Molecular Weight519.65 g/mol
Exact Mass519.26
IUPAC Name2-[(4-hydroxycyclohexyl)amino]-4-(3-propyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide
SMILESCCCc1cn(-c2ccc(C(N)=O)c(NC3CCC(O)CC3)c2)c2nccc(-c3cnc4ccccc4c3)c12
InChIInChI=1S/C32H33N5O2/c1-2-5-21-19-37(24-10-13-27(31(33)39)29(17-24)36-23-8-11-25(38)12-9-23)32-30(21)26(14-15-34-32)22-16-20-6-3-4-7-28(20)35-18-22/h3-4,6-7,10,13-19,23,25,36,38H,2,5,8-9,11-12H2,1H3,(H2,33,39)
InChIKeyVFNVFBRNJGWKQM-UHFFFAOYSA-N
XLogP6.01
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxycyclohexyl)amino]-4-(3-propyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide?
The IUPAC name of 2-[(4-hydroxycyclohexyl)amino]-4-(3-propyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide (CID 67500157) is 2-[(4-hydroxycyclohexyl)amino]-4-(3-propyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide.
What is the SMILES notation for 2-[(4-hydroxycyclohexyl)amino]-4-(3-propyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide?
The canonical SMILES for 2-[(4-hydroxycyclohexyl)amino]-4-(3-propyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide is CCCc1cn(-c2ccc(C(N)=O)c(NC3CCC(O)CC3)c2)c2nccc(-c3cnc4ccccc4c3)c12.
What is the InChIKey of 2-[(4-hydroxycyclohexyl)amino]-4-(3-propyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide?
The InChIKey is VFNVFBRNJGWKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O2/c1-2-5-21-19-37(24-10-13-27(31(33)39)29(17-24)36-23-8-11-25(38)12-9-23)32-30(21)26(14-15-34-32)22-16-20-6-3-4-7-28(20)35-18-22/h3-4,6-7,10,13-19,23,25,36,38H,2,5,8-9,11-12H2,1H3,(H2,33,39).
What are the key properties of 2-[(4-hydroxycyclohexyl)amino]-4-(3-propyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide?
2-[(4-hydroxycyclohexyl)amino]-4-(3-propyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide has a molecular weight of 519.65 g/mol, XLogP of 6.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxycyclohexyl)amino]-4-(3-propyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide is sourced from PubChem (CID 67500157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).