2-[(4-hydroxycyclohexyl)amino]-4-(4-quinolin-3-ylindazol-1-yl)benzamide

C29H27N5O2 — CID 46913258

IUPAC2-[(4-hydroxycyclohexyl)amino]-4-(4-quinolin-3-ylindazol-1-yl)benzamide
SMILESNC(=O)c1ccc(-n2ncc3c(-c4cnc5ccccc5c4)cccc32)cc1NC1CCC(O)CC1
InChIInChI=1S/C29H27N5O2/c30-29(36)24-13-10-21(15-27(24)33-20-8-11-22(35)12-9-20)34-28-7-3-5-23(25(28)17-32-34)19-14-18-4-1-2-6-26(18)31-16-19/h1-7,10,13-17,20,22,33,35H,8-9,11-12H2,(H2,30,36)
InChIKeyZBZHUBPVRCAWTB-UHFFFAOYSA-N
MW477.57 g/mol
LogP5.05
Rot. Bonds5

About 2-[(4-hydroxycyclohexyl)amino]-4-(4-quinolin-3-ylindazol-1-yl)benzamide

2-[(4-hydroxycyclohexyl)amino]-4-(4-quinolin-3-ylindazol-1-yl)benzamide (PubChem CID 46913258) 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-ylindazol-1-yl)benzamide.

Molecular Properties

Compound Name2-[(4-hydroxycyclohexyl)amino]-4-(4-quinolin-3-ylindazol-1-yl)benzamide
PubChem CID46913258
Molecular FormulaC29H27N5O2
Molecular Weight477.57 g/mol
Exact Mass477.22
IUPAC Name2-[(4-hydroxycyclohexyl)amino]-4-(4-quinolin-3-ylindazol-1-yl)benzamide
SMILESNC(=O)c1ccc(-n2ncc3c(-c4cnc5ccccc5c4)cccc32)cc1NC1CCC(O)CC1
InChIInChI=1S/C29H27N5O2/c30-29(36)24-13-10-21(15-27(24)33-20-8-11-22(35)12-9-20)34-28-7-3-5-23(25(28)17-32-34)19-14-18-4-1-2-6-26(18)31-16-19/h1-7,10,13-17,20,22,33,35H,8-9,11-12H2,(H2,30,36)
InChIKeyZBZHUBPVRCAWTB-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-ylindazol-1-yl)benzamide?
The IUPAC name of 2-[(4-hydroxycyclohexyl)amino]-4-(4-quinolin-3-ylindazol-1-yl)benzamide (CID 46913258) is 2-[(4-hydroxycyclohexyl)amino]-4-(4-quinolin-3-ylindazol-1-yl)benzamide.
What is the SMILES notation for 2-[(4-hydroxycyclohexyl)amino]-4-(4-quinolin-3-ylindazol-1-yl)benzamide?
The canonical SMILES for 2-[(4-hydroxycyclohexyl)amino]-4-(4-quinolin-3-ylindazol-1-yl)benzamide is NC(=O)c1ccc(-n2ncc3c(-c4cnc5ccccc5c4)cccc32)cc1NC1CCC(O)CC1.
What is the InChIKey of 2-[(4-hydroxycyclohexyl)amino]-4-(4-quinolin-3-ylindazol-1-yl)benzamide?
The InChIKey is ZBZHUBPVRCAWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2/c30-29(36)24-13-10-21(15-27(24)33-20-8-11-22(35)12-9-20)34-28-7-3-5-23(25(28)17-32-34)19-14-18-4-1-2-6-26(18)31-16-19/h1-7,10,13-17,20,22,33,35H,8-9,11-12H2,(H2,30,36).
What are the key properties of 2-[(4-hydroxycyclohexyl)amino]-4-(4-quinolin-3-ylindazol-1-yl)benzamide?
2-[(4-hydroxycyclohexyl)amino]-4-(4-quinolin-3-ylindazol-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-ylindazol-1-yl)benzamide is sourced from PubChem (CID 46913258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).