N-cyclohexyl-N-(2-hydroxyethyl)-4-[4-(1H-indazol-3-yl)triazol-1-yl]benzamide;[4-[4-(1H-indazol-3-yl)triazol-1-yl]phenyl]-(2-methoxypiperidin-1-yl)methanone

C46H48N12O4 — CID 174709031

IUPACN-cyclohexyl-N-(2-hydroxyethyl)-4-[4-(1H-indazol-3-yl)triazol-1-yl]benzamide;[4-[4-(1H-indazol-3-yl)triazol-1-yl]phenyl]-(2-methoxypiperidin-1-yl)methanone
SMILESCOC1CCCCN1C(=O)c1ccc(-n2cc(-c3n[nH]c4ccccc34)nn2)cc1.O=C(c1ccc(-n2cc(-c3n[nH]c4ccccc34)nn2)cc1)N(CCO)C1CCCCC1
InChIInChI=1S/C24H26N6O2.C22H22N6O2/c31-15-14-29(18-6-2-1-3-7-18)24(32)17-10-12-19(13-11-17)30-16-22(26-28-30)23-20-8-4-5-9-21(20)25-27-23;1-30-20-8-4-5-13-27(20)22(29)15-9-11-16(12-10-15)28-14-19(24-26-28)21-17-6-2-3-7-18(17)23-25-21/h4-5,8-13,16,18,31H,1-3,6-7,14-15H2,(H,25,27);2-3,6-7,9-12,14,20H,4-5,8,13H2,1H3,(H,23,25)
InChIKeyAGHXDNCZJJXOFX-UHFFFAOYSA-N
MW832.97 g/mol
LogP6.99
Rot. Bonds10

About N-cyclohexyl-N-(2-hydroxyethyl)-4-[4-(1H-indazol-3-yl)triazol-1-yl]benzamide;[4-[4-(1H-indazol-3-yl)triazol-1-yl]phenyl]-(2-methoxypiperidin-1-yl)methanone

N-cyclohexyl-N-(2-hydroxyethyl)-4-[4-(1H-indazol-3-yl)triazol-1-yl]benzamide;[4-[4-(1H-indazol-3-yl)triazol-1-yl]phenyl]-(2-methoxypiperidin-1-yl)methanone (PubChem CID 174709031) has the molecular formula C46H48N12O4 and a molecular weight of 832.97 g/mol. Its IUPAC name is N-cyclohexyl-N-(2-hydroxyethyl)-4-[4-(1H-indazol-3-yl)triazol-1-yl]benzamide;[4-[4-(1H-indazol-3-yl)triazol-1-yl]phenyl]-(2-methoxypiperidin-1-yl)methanone.

Molecular Properties

Compound NameN-cyclohexyl-N-(2-hydroxyethyl)-4-[4-(1H-indazol-3-yl)triazol-1-yl]benzamide;[4-[4-(1H-indazol-3-yl)triazol-1-yl]phenyl]-(2-methoxypiperidin-1-yl)methanone
PubChem CID174709031
Molecular FormulaC46H48N12O4
Molecular Weight832.97 g/mol
Exact Mass832.39
IUPAC NameN-cyclohexyl-N-(2-hydroxyethyl)-4-[4-(1H-indazol-3-yl)triazol-1-yl]benzamide;[4-[4-(1H-indazol-3-yl)triazol-1-yl]phenyl]-(2-methoxypiperidin-1-yl)methanone
SMILESCOC1CCCCN1C(=O)c1ccc(-n2cc(-c3n[nH]c4ccccc34)nn2)cc1.O=C(c1ccc(-n2cc(-c3n[nH]c4ccccc34)nn2)cc1)N(CCO)C1CCCCC1
InChIInChI=1S/C24H26N6O2.C22H22N6O2/c31-15-14-29(18-6-2-1-3-7-18)24(32)17-10-12-19(13-11-17)30-16-22(26-28-30)23-20-8-4-5-9-21(20)25-27-23;1-30-20-8-4-5-13-27(20)22(29)15-9-11-16(12-10-15)28-14-19(24-26-28)21-17-6-2-3-7-18(17)23-25-21/h4-5,8-13,16,18,31H,1-3,6-7,14-15H2,(H,25,27);2-3,6-7,9-12,14,20H,4-5,8,13H2,1H3,(H,23,25)
InChIKeyAGHXDNCZJJXOFX-UHFFFAOYSA-N
XLogP6.99
TPSA188.86 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.97
LogP ≤ 56.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze N-cyclohexyl-N-(2-hydroxyethyl)-4-[4-(1H-indazol-3-yl)triazol-1-yl]benzamide;[4-[4-(1H-indazol-3-yl)triazol-1-yl]phenyl]-(2-methoxypiperidin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-(2-hydroxyethyl)-4-[4-(1H-indazol-3-yl)triazol-1-yl]benzamide;[4-[4-(1H-indazol-3-yl)triazol-1-yl]phenyl]-(2-methoxypiperidin-1-yl)methanone?
The IUPAC name of N-cyclohexyl-N-(2-hydroxyethyl)-4-[4-(1H-indazol-3-yl)triazol-1-yl]benzamide;[4-[4-(1H-indazol-3-yl)triazol-1-yl]phenyl]-(2-methoxypiperidin-1-yl)methanone (CID 174709031) is N-cyclohexyl-N-(2-hydroxyethyl)-4-[4-(1H-indazol-3-yl)triazol-1-yl]benzamide;[4-[4-(1H-indazol-3-yl)triazol-1-yl]phenyl]-(2-methoxypiperidin-1-yl)methanone.
What is the SMILES notation for N-cyclohexyl-N-(2-hydroxyethyl)-4-[4-(1H-indazol-3-yl)triazol-1-yl]benzamide;[4-[4-(1H-indazol-3-yl)triazol-1-yl]phenyl]-(2-methoxypiperidin-1-yl)methanone?
The canonical SMILES for N-cyclohexyl-N-(2-hydroxyethyl)-4-[4-(1H-indazol-3-yl)triazol-1-yl]benzamide;[4-[4-(1H-indazol-3-yl)triazol-1-yl]phenyl]-(2-methoxypiperidin-1-yl)methanone is COC1CCCCN1C(=O)c1ccc(-n2cc(-c3n[nH]c4ccccc34)nn2)cc1.O=C(c1ccc(-n2cc(-c3n[nH]c4ccccc34)nn2)cc1)N(CCO)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-N-(2-hydroxyethyl)-4-[4-(1H-indazol-3-yl)triazol-1-yl]benzamide;[4-[4-(1H-indazol-3-yl)triazol-1-yl]phenyl]-(2-methoxypiperidin-1-yl)methanone?
The InChIKey is AGHXDNCZJJXOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2.C22H22N6O2/c31-15-14-29(18-6-2-1-3-7-18)24(32)17-10-12-19(13-11-17)30-16-22(26-28-30)23-20-8-4-5-9-21(20)25-27-23;1-30-20-8-4-5-13-27(20)22(29)15-9-11-16(12-10-15)28-14-19(24-26-28)21-17-6-2-3-7-18(17)23-25-21/h4-5,8-13,16,18,31H,1-3,6-7,14-15H2,(H,25,27);2-3,6-7,9-12,14,20H,4-5,8,13H2,1H3,(H,23,25).
What are the key properties of N-cyclohexyl-N-(2-hydroxyethyl)-4-[4-(1H-indazol-3-yl)triazol-1-yl]benzamide;[4-[4-(1H-indazol-3-yl)triazol-1-yl]phenyl]-(2-methoxypiperidin-1-yl)methanone?
N-cyclohexyl-N-(2-hydroxyethyl)-4-[4-(1H-indazol-3-yl)triazol-1-yl]benzamide;[4-[4-(1H-indazol-3-yl)triazol-1-yl]phenyl]-(2-methoxypiperidin-1-yl)methanone has a molecular weight of 832.97 g/mol, XLogP of 6.99, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-(2-hydroxyethyl)-4-[4-(1H-indazol-3-yl)triazol-1-yl]benzamide;[4-[4-(1H-indazol-3-yl)triazol-1-yl]phenyl]-(2-methoxypiperidin-1-yl)methanone is sourced from PubChem (CID 174709031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).