methyl 4-[4-[(4-aminocyclohexyl)carbamoyl]-2-(pyridine-3-carbonylamino)phenyl]piperazine-1-carboxylate

C25H32N6O4 — CID 23934437

IUPACmethyl 4-[4-[(4-aminocyclohexyl)carbamoyl]-2-(pyridine-3-carbonylamino)phenyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccc(C(=O)NC3CCC(N)CC3)cc2NC(=O)c2cccnc2)CC1
InChIInChI=1S/C25H32N6O4/c1-35-25(34)31-13-11-30(12-14-31)22-9-4-17(23(32)28-20-7-5-19(26)6-8-20)15-21(22)29-24(33)18-3-2-10-27-16-18/h2-4,9-10,15-16,19-20H,5-8,11-14,26H2,1H3,(H,28,32)(H,29,33)
InChIKeyXSUHVGUXNYFROG-UHFFFAOYSA-N
MW480.57 g/mol
LogP2.22
Rot. Bonds5

About methyl 4-[4-[(4-aminocyclohexyl)carbamoyl]-2-(pyridine-3-carbonylamino)phenyl]piperazine-1-carboxylate

methyl 4-[4-[(4-aminocyclohexyl)carbamoyl]-2-(pyridine-3-carbonylamino)phenyl]piperazine-1-carboxylate (PubChem CID 23934437) has the molecular formula C25H32N6O4 and a molecular weight of 480.57 g/mol. Its IUPAC name is methyl 4-[4-[(4-aminocyclohexyl)carbamoyl]-2-(pyridine-3-carbonylamino)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[(4-aminocyclohexyl)carbamoyl]-2-(pyridine-3-carbonylamino)phenyl]piperazine-1-carboxylate
PubChem CID23934437
Molecular FormulaC25H32N6O4
Molecular Weight480.57 g/mol
Exact Mass480.25
IUPAC Namemethyl 4-[4-[(4-aminocyclohexyl)carbamoyl]-2-(pyridine-3-carbonylamino)phenyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccc(C(=O)NC3CCC(N)CC3)cc2NC(=O)c2cccnc2)CC1
InChIInChI=1S/C25H32N6O4/c1-35-25(34)31-13-11-30(12-14-31)22-9-4-17(23(32)28-20-7-5-19(26)6-8-20)15-21(22)29-24(33)18-3-2-10-27-16-18/h2-4,9-10,15-16,19-20H,5-8,11-14,26H2,1H3,(H,28,32)(H,29,33)
InChIKeyXSUHVGUXNYFROG-UHFFFAOYSA-N
XLogP2.22
TPSA129.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 4-[4-[(4-aminocyclohexyl)carbamoyl]-2-(pyridine-3-carbonylamino)phenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

N-(4-aminocyclohexyl)-3-[(4-tert-butylbenzoyl)amino]-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]benzamide
CID 23851812
N-(4-aminocyclohexyl)-4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-[(3-methylbenzoyl)amino]benzamide
CID 23827453
N-(4-aminocyclohexyl)-4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-[(3,4-dimethoxybenzoyl)amino]benzamide
CID 23907873
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-[5-[(4-aminocyclohexyl)carbamoyl]-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 23854951
N-(4-aminocyclohexyl)-4-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-3-[(2-phenylacetyl)amino]benzamide
CID 23826518
N-(4-aminocyclohexyl)-4-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[(4-nitrobenzoyl)amino]benzamide
CID 23770565
N-(4-aminocyclohexyl)-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-[(2-phenylacetyl)amino]benzamide
CID 23828440
3-[[3-[(3-chlorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23797173
N-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 23903176
N-(4-aminocyclohexyl)-3-[(4-cyanobenzoyl)amino]-4-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]benzamide
CID 23961535

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(4-aminocyclohexyl)carbamoyl]-2-(pyridine-3-carbonylamino)phenyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[4-[(4-aminocyclohexyl)carbamoyl]-2-(pyridine-3-carbonylamino)phenyl]piperazine-1-carboxylate (CID 23934437) is methyl 4-[4-[(4-aminocyclohexyl)carbamoyl]-2-(pyridine-3-carbonylamino)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[4-[(4-aminocyclohexyl)carbamoyl]-2-(pyridine-3-carbonylamino)phenyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[4-[(4-aminocyclohexyl)carbamoyl]-2-(pyridine-3-carbonylamino)phenyl]piperazine-1-carboxylate is COC(=O)N1CCN(c2ccc(C(=O)NC3CCC(N)CC3)cc2NC(=O)c2cccnc2)CC1.
What is the InChIKey of methyl 4-[4-[(4-aminocyclohexyl)carbamoyl]-2-(pyridine-3-carbonylamino)phenyl]piperazine-1-carboxylate?
The InChIKey is XSUHVGUXNYFROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O4/c1-35-25(34)31-13-11-30(12-14-31)22-9-4-17(23(32)28-20-7-5-19(26)6-8-20)15-21(22)29-24(33)18-3-2-10-27-16-18/h2-4,9-10,15-16,19-20H,5-8,11-14,26H2,1H3,(H,28,32)(H,29,33).
What are the key properties of methyl 4-[4-[(4-aminocyclohexyl)carbamoyl]-2-(pyridine-3-carbonylamino)phenyl]piperazine-1-carboxylate?
methyl 4-[4-[(4-aminocyclohexyl)carbamoyl]-2-(pyridine-3-carbonylamino)phenyl]piperazine-1-carboxylate has a molecular weight of 480.57 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(4-aminocyclohexyl)carbamoyl]-2-(pyridine-3-carbonylamino)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 23934437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).