N-[5-[(4-aminocyclohexyl)carbamoyl]-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide

C29H35N5O5 — CID 23854951

IUPACN-[5-[(4-aminocyclohexyl)carbamoyl]-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESNC1CCC(NC(=O)c2ccc(N3CCN(C(=O)C4CC4)CC3)c(NC(=O)c3ccc4c(c3)OCO4)c2)CC1
InChIInChI=1S/C29H35N5O5/c30-21-5-7-22(8-6-21)31-27(35)19-3-9-24(33-11-13-34(14-12-33)29(37)18-1-2-18)23(15-19)32-28(36)20-4-10-25-26(16-20)39-17-38-25/h3-4,9-10,15-16,18,21-22H,1-2,5-8,11-14,17,30H2,(H,31,35)(H,32,36)
InChIKeyGNVLGSXHMAQYAC-UHFFFAOYSA-N
MW533.63 g/mol
LogP2.73
Rot. Bonds6

About N-[5-[(4-aminocyclohexyl)carbamoyl]-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide

N-[5-[(4-aminocyclohexyl)carbamoyl]-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 23854951) has the molecular formula C29H35N5O5 and a molecular weight of 533.63 g/mol. Its IUPAC name is N-[5-[(4-aminocyclohexyl)carbamoyl]-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-aminocyclohexyl)carbamoyl]-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID23854951
Molecular FormulaC29H35N5O5
Molecular Weight533.63 g/mol
Exact Mass533.26
IUPAC NameN-[5-[(4-aminocyclohexyl)carbamoyl]-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESNC1CCC(NC(=O)c2ccc(N3CCN(C(=O)C4CC4)CC3)c(NC(=O)c3ccc4c(c3)OCO4)c2)CC1
InChIInChI=1S/C29H35N5O5/c30-21-5-7-22(8-6-21)31-27(35)19-3-9-24(33-11-13-34(14-12-33)29(37)18-1-2-18)23(15-19)32-28(36)20-4-10-25-26(16-20)39-17-38-25/h3-4,9-10,15-16,18,21-22H,1-2,5-8,11-14,17,30H2,(H,31,35)(H,32,36)
InChIKeyGNVLGSXHMAQYAC-UHFFFAOYSA-N
XLogP2.73
TPSA126.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.63
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-aminocyclohexyl)-4-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[(4-nitrobenzoyl)amino]benzamide
CID 23770565
N-(4-aminocyclohexyl)-4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-[(3,4-dimethoxybenzoyl)amino]benzamide
CID 23907873
N-(4-aminocyclohexyl)-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 71643856
methyl 4-[4-[(4-aminocyclohexyl)carbamoyl]-2-(pyridine-3-carbonylamino)phenyl]piperazine-1-carboxylate
CID 23934437
N-(4-aminocyclohexyl)-3-[(4-tert-butylbenzoyl)amino]-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]benzamide
CID 23851812
N-(4-aminocyclohexyl)-4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylbenzoyl)amino]benzamide
CID 23990654
N-(4-aminocyclohexyl)-4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-3-[(3-fluorobenzoyl)amino]benzamide
CID 23876141
N-(4-aminocyclohexyl)-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-[(2-phenylacetyl)amino]benzamide
CID 23828440
N-(4-aminocyclohexyl)-4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-[(3-methylbenzoyl)amino]benzamide
CID 23827453
methyl 4-(1,3-benzodioxole-5-carbonylamino)piperidine-1-carboxylate
CID 110821823
N-[2-(cyclopropylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 26905962
N-(4-aminocyclohexyl)-4-[4-(4-cyanobenzoyl)piperazin-1-yl]-3-[(2-phenylacetyl)amino]benzamide
CID 23988858

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-aminocyclohexyl)carbamoyl]-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[5-[(4-aminocyclohexyl)carbamoyl]-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide (CID 23854951) is N-[5-[(4-aminocyclohexyl)carbamoyl]-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[5-[(4-aminocyclohexyl)carbamoyl]-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[5-[(4-aminocyclohexyl)carbamoyl]-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide is NC1CCC(NC(=O)c2ccc(N3CCN(C(=O)C4CC4)CC3)c(NC(=O)c3ccc4c(c3)OCO4)c2)CC1.
What is the InChIKey of N-[5-[(4-aminocyclohexyl)carbamoyl]-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is GNVLGSXHMAQYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O5/c30-21-5-7-22(8-6-21)31-27(35)19-3-9-24(33-11-13-34(14-12-33)29(37)18-1-2-18)23(15-19)32-28(36)20-4-10-25-26(16-20)39-17-38-25/h3-4,9-10,15-16,18,21-22H,1-2,5-8,11-14,17,30H2,(H,31,35)(H,32,36).
What are the key properties of N-[5-[(4-aminocyclohexyl)carbamoyl]-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
N-[5-[(4-aminocyclohexyl)carbamoyl]-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 533.63 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-aminocyclohexyl)carbamoyl]-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 23854951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).