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

C30H29N5O2 — CID 46912795

IUPAC2-[(4-hydroxycyclohexyl)amino]-4-(3-methyl-4-quinolin-3-ylindazol-1-yl)benzamide
SMILESCc1nn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@@H](O)CC3)c2)c2cccc(-c3cnc4ccccc4c3)c12
InChIInChI=1S/C30H29N5O2/c1-18-29-24(20-15-19-5-2-3-7-26(19)32-17-20)6-4-8-28(29)35(34-18)22-11-14-25(30(31)37)27(16-22)33-21-9-12-23(36)13-10-21/h2-8,11,14-17,21,23,33,36H,9-10,12-13H2,1H3,(H2,31,37)/t21-,23+
InChIKeyAXCOYFUJIGDTOH-DKXQDJALSA-N
MW491.60 g/mol
LogP5.36
Rot. Bonds5

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

2-[(4-hydroxycyclohexyl)amino]-4-(3-methyl-4-quinolin-3-ylindazol-1-yl)benzamide (PubChem CID 46912795) has the molecular formula C30H29N5O2 and a molecular weight of 491.60 g/mol. Its IUPAC name is 2-[(4-hydroxycyclohexyl)amino]-4-(3-methyl-4-quinolin-3-ylindazol-1-yl)benzamide.

Molecular Properties

Compound Name2-[(4-hydroxycyclohexyl)amino]-4-(3-methyl-4-quinolin-3-ylindazol-1-yl)benzamide
PubChem CID46912795
Molecular FormulaC30H29N5O2
Molecular Weight491.60 g/mol
Exact Mass491.23
IUPAC Name2-[(4-hydroxycyclohexyl)amino]-4-(3-methyl-4-quinolin-3-ylindazol-1-yl)benzamide
SMILESCc1nn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@@H](O)CC3)c2)c2cccc(-c3cnc4ccccc4c3)c12
InChIInChI=1S/C30H29N5O2/c1-18-29-24(20-15-19-5-2-3-7-26(19)32-17-20)6-4-8-28(29)35(34-18)22-11-14-25(30(31)37)27(16-22)33-21-9-12-23(36)13-10-21/h2-8,11,14-17,21,23,33,36H,9-10,12-13H2,1H3,(H2,31,37)/t21-,23+
InChIKeyAXCOYFUJIGDTOH-DKXQDJALSA-N
XLogP5.36
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.60
LogP ≤ 55.36
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-methyl-4-quinolin-3-ylindazol-1-yl)benzamide?
The IUPAC name of 2-[(4-hydroxycyclohexyl)amino]-4-(3-methyl-4-quinolin-3-ylindazol-1-yl)benzamide (CID 46912795) is 2-[(4-hydroxycyclohexyl)amino]-4-(3-methyl-4-quinolin-3-ylindazol-1-yl)benzamide.
What is the SMILES notation for 2-[(4-hydroxycyclohexyl)amino]-4-(3-methyl-4-quinolin-3-ylindazol-1-yl)benzamide?
The canonical SMILES for 2-[(4-hydroxycyclohexyl)amino]-4-(3-methyl-4-quinolin-3-ylindazol-1-yl)benzamide is Cc1nn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@@H](O)CC3)c2)c2cccc(-c3cnc4ccccc4c3)c12.
What is the InChIKey of 2-[(4-hydroxycyclohexyl)amino]-4-(3-methyl-4-quinolin-3-ylindazol-1-yl)benzamide?
The InChIKey is AXCOYFUJIGDTOH-DKXQDJALSA-N. The full InChI is InChI=1S/C30H29N5O2/c1-18-29-24(20-15-19-5-2-3-7-26(19)32-17-20)6-4-8-28(29)35(34-18)22-11-14-25(30(31)37)27(16-22)33-21-9-12-23(36)13-10-21/h2-8,11,14-17,21,23,33,36H,9-10,12-13H2,1H3,(H2,31,37)/t21-,23+.
What are the key properties of 2-[(4-hydroxycyclohexyl)amino]-4-(3-methyl-4-quinolin-3-ylindazol-1-yl)benzamide?
2-[(4-hydroxycyclohexyl)amino]-4-(3-methyl-4-quinolin-3-ylindazol-1-yl)benzamide has a molecular weight of 491.60 g/mol, XLogP of 5.36, 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-(3-methyl-4-quinolin-3-ylindazol-1-yl)benzamide is sourced from PubChem (CID 46912795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).