N-[2-[4-(2,3-dimethoxybenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide

C31H38N4O4 — CID 139801493

IUPACN-[2-[4-(2,3-dimethoxybenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide
SMILESCOc1cccc(C(=O)C2CCN(CCN(C(=O)c3ccccc3)c3c4c(nn3C)CCCC4)CC2)c1OC
InChIInChI=1S/C31H38N4O4/c1-33-30(24-12-7-8-14-26(24)32-33)35(31(37)23-10-5-4-6-11-23)21-20-34-18-16-22(17-19-34)28(36)25-13-9-15-27(38-2)29(25)39-3/h4-6,9-11,13,15,22H,7-8,12,14,16-21H2,1-3H3
InChIKeyNBPHQNJFUYEXGH-UHFFFAOYSA-N
MW530.67 g/mol
LogP4.56
Rot. Bonds9

About N-[2-[4-(2,3-dimethoxybenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide

N-[2-[4-(2,3-dimethoxybenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide (PubChem CID 139801493) has the molecular formula C31H38N4O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is N-[2-[4-(2,3-dimethoxybenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide.

Molecular Properties

Compound NameN-[2-[4-(2,3-dimethoxybenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide
PubChem CID139801493
Molecular FormulaC31H38N4O4
Molecular Weight530.67 g/mol
Exact Mass530.29
IUPAC NameN-[2-[4-(2,3-dimethoxybenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide
SMILESCOc1cccc(C(=O)C2CCN(CCN(C(=O)c3ccccc3)c3c4c(nn3C)CCCC4)CC2)c1OC
InChIInChI=1S/C31H38N4O4/c1-33-30(24-12-7-8-14-26(24)32-33)35(31(37)23-10-5-4-6-11-23)21-20-34-18-16-22(17-19-34)28(36)25-13-9-15-27(38-2)29(25)39-3/h4-6,9-11,13,15,22H,7-8,12,14,16-21H2,1-3H3
InChIKeyNBPHQNJFUYEXGH-UHFFFAOYSA-N
XLogP4.56
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[4-(2-chlorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide
CID 139801447
4-amino-N-[2-[4-(4-methoxybenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide
CID 139801498
N-[3-(4-benzoylpiperidin-1-yl)propyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide
CID 139801423
N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide
CID 139801464
N-[2-(4-benzoylpiperidin-1-yl)ethyl]-N-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)benzamide
CID 139801461
4-amino-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-N-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]benzamide
CID 139801395
cyclohexyl-(2,3-dimethoxyphenyl)methanone
CID 105076806
4-amino-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide
CID 139801670
4-[(dimethylamino)methyl]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide;oxalic acid
CID 19690033
[3-(2-(18F)fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanone
CID 42629841
N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)-4-(methylaminomethyl)benzamide;oxalic acid
CID 19689966
N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)-4-(methylaminomethyl)benzamide
CID 19689967

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2,3-dimethoxybenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide?
The IUPAC name of N-[2-[4-(2,3-dimethoxybenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide (CID 139801493) is N-[2-[4-(2,3-dimethoxybenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide.
What is the SMILES notation for N-[2-[4-(2,3-dimethoxybenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide?
The canonical SMILES for N-[2-[4-(2,3-dimethoxybenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide is COc1cccc(C(=O)C2CCN(CCN(C(=O)c3ccccc3)c3c4c(nn3C)CCCC4)CC2)c1OC.
What is the InChIKey of N-[2-[4-(2,3-dimethoxybenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide?
The InChIKey is NBPHQNJFUYEXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O4/c1-33-30(24-12-7-8-14-26(24)32-33)35(31(37)23-10-5-4-6-11-23)21-20-34-18-16-22(17-19-34)28(36)25-13-9-15-27(38-2)29(25)39-3/h4-6,9-11,13,15,22H,7-8,12,14,16-21H2,1-3H3.
What are the key properties of N-[2-[4-(2,3-dimethoxybenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide?
N-[2-[4-(2,3-dimethoxybenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide has a molecular weight of 530.67 g/mol, XLogP of 4.56, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2,3-dimethoxybenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide is sourced from PubChem (CID 139801493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).