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

C29H27N5O2 — CID 67500945

IUPAC2-[(4-hydroxycyclohexyl)amino]-4-(4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide
SMILESNC(=O)c1ccc(-n2ccc3c(-c4cnc5ccccc5c4)ccnc32)cc1NC1CCC(O)CC1
InChIInChI=1S/C29H27N5O2/c30-28(36)25-10-7-21(16-27(25)33-20-5-8-22(35)9-6-20)34-14-12-24-23(11-13-31-29(24)34)19-15-18-3-1-2-4-26(18)32-17-19/h1-4,7,10-17,20,22,33,35H,5-6,8-9H2,(H2,30,36)
InChIKeyQIYCHQSCHISFFK-UHFFFAOYSA-N
MW477.57 g/mol
LogP5.05
Rot. Bonds5

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

2-[(4-hydroxycyclohexyl)amino]-4-(4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide (PubChem CID 67500945) has the molecular formula C29H27N5O2 and a molecular weight of 477.57 g/mol. Its IUPAC name is 2-[(4-hydroxycyclohexyl)amino]-4-(4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide.

Molecular Properties

Compound Name2-[(4-hydroxycyclohexyl)amino]-4-(4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide
PubChem CID67500945
Molecular FormulaC29H27N5O2
Molecular Weight477.57 g/mol
Exact Mass477.22
IUPAC Name2-[(4-hydroxycyclohexyl)amino]-4-(4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide
SMILESNC(=O)c1ccc(-n2ccc3c(-c4cnc5ccccc5c4)ccnc32)cc1NC1CCC(O)CC1
InChIInChI=1S/C29H27N5O2/c30-28(36)25-10-7-21(16-27(25)33-20-5-8-22(35)9-6-20)34-14-12-24-23(11-13-31-29(24)34)19-15-18-3-1-2-4-26(18)32-17-19/h1-4,7,10-17,20,22,33,35H,5-6,8-9H2,(H2,30,36)
InChIKeyQIYCHQSCHISFFK-UHFFFAOYSA-N
XLogP5.05
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.57
LogP ≤ 55.05
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-(4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide?
The IUPAC name of 2-[(4-hydroxycyclohexyl)amino]-4-(4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide (CID 67500945) is 2-[(4-hydroxycyclohexyl)amino]-4-(4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide.
What is the SMILES notation for 2-[(4-hydroxycyclohexyl)amino]-4-(4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide?
The canonical SMILES for 2-[(4-hydroxycyclohexyl)amino]-4-(4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide is NC(=O)c1ccc(-n2ccc3c(-c4cnc5ccccc5c4)ccnc32)cc1NC1CCC(O)CC1.
What is the InChIKey of 2-[(4-hydroxycyclohexyl)amino]-4-(4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide?
The InChIKey is QIYCHQSCHISFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2/c30-28(36)25-10-7-21(16-27(25)33-20-5-8-22(35)9-6-20)34-14-12-24-23(11-13-31-29(24)34)19-15-18-3-1-2-4-26(18)32-17-19/h1-4,7,10-17,20,22,33,35H,5-6,8-9H2,(H2,30,36).
What are the key properties of 2-[(4-hydroxycyclohexyl)amino]-4-(4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide?
2-[(4-hydroxycyclohexyl)amino]-4-(4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide has a molecular weight of 477.57 g/mol, XLogP of 5.05, 5 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-(4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide is sourced from PubChem (CID 67500945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).