(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropyl-(2-methoxyacetyl)amino]-1-(3-methoxybenzoyl)piperidine-2-carboxamide

C28H42N4O5 — CID 23765802

IUPAC(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropyl-(2-methoxyacetyl)amino]-1-(3-methoxybenzoyl)piperidine-2-carboxamide
SMILESCOCC(=O)N(C1CC1)C1CCN(C(=O)c2cccc(OC)c2)[C@@H](C(=O)NCC2CCC(CN)CC2)C1
InChIInChI=1S/C28H42N4O5/c1-36-18-26(33)32(22-10-11-22)23-12-13-31(28(35)21-4-3-5-24(14-21)37-2)25(15-23)27(34)30-17-20-8-6-19(16-29)7-9-20/h3-5,14,19-20,22-23,25H,6-13,15-18,29H2,1-2H3,(H,30,34)/t19?,20?,23?,25-/m1/s1
InChIKeyLFEHERFQRBQYAK-HNVAYXLOSA-N
MW514.67 g/mol
LogP2.19
Rot. Bonds10

About (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropyl-(2-methoxyacetyl)amino]-1-(3-methoxybenzoyl)piperidine-2-carboxamide

(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropyl-(2-methoxyacetyl)amino]-1-(3-methoxybenzoyl)piperidine-2-carboxamide (PubChem CID 23765802) has the molecular formula C28H42N4O5 and a molecular weight of 514.67 g/mol. Its IUPAC name is (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropyl-(2-methoxyacetyl)amino]-1-(3-methoxybenzoyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropyl-(2-methoxyacetyl)amino]-1-(3-methoxybenzoyl)piperidine-2-carboxamide
PubChem CID23765802
Molecular FormulaC28H42N4O5
Molecular Weight514.67 g/mol
Exact Mass514.32
IUPAC Name(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropyl-(2-methoxyacetyl)amino]-1-(3-methoxybenzoyl)piperidine-2-carboxamide
SMILESCOCC(=O)N(C1CC1)C1CCN(C(=O)c2cccc(OC)c2)[C@@H](C(=O)NCC2CCC(CN)CC2)C1
InChIInChI=1S/C28H42N4O5/c1-36-18-26(33)32(22-10-11-22)23-12-13-31(28(35)21-4-3-5-24(14-21)37-2)25(15-23)27(34)30-17-20-8-6-19(16-29)7-9-20/h3-5,14,19-20,22-23,25H,6-13,15-18,29H2,1-2H3,(H,30,34)/t19?,20?,23?,25-/m1/s1
InChIKeyLFEHERFQRBQYAK-HNVAYXLOSA-N
XLogP2.19
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropyl-(2-methoxyacetyl)amino]-1-(3-methoxybenzoyl)piperidine-2-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[bis(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 23849089
methyl (2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 22212303
methyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 531501
[(2R)-1-(3-methoxybenzoyl)piperidin-2-yl]methylurea
CID 95306637
[2-(aminomethyl)pyrrolidin-1-yl]-(3-methoxyphenyl)methanone;hydrochloride
CID 119634499
1-(3-methoxybenzoyl)-4-methylpiperidine-2-carboxylic acid
CID 114421987
3-methoxy-N-[[1-(3-methoxybenzoyl)piperidin-4-yl]methyl]benzamide
CID 17385439
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(3-methoxyphenyl)methanone;hydrochloride
CID 119597340
(2R)-N-(2-aminoethyl)-4-[(4-cyanophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide
CID 23791087
(2R)-N-(2-aminoethyl)-4-[(4-cyanophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)piperidine-2-carboxamide
CID 23792648
(2R)-N-(2-aminoethyl)-4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide
CID 23819818
(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(4-fluorobenzoyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide
CID 23995677

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropyl-(2-methoxyacetyl)amino]-1-(3-methoxybenzoyl)piperidine-2-carboxamide?
The IUPAC name of (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropyl-(2-methoxyacetyl)amino]-1-(3-methoxybenzoyl)piperidine-2-carboxamide (CID 23765802) is (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropyl-(2-methoxyacetyl)amino]-1-(3-methoxybenzoyl)piperidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropyl-(2-methoxyacetyl)amino]-1-(3-methoxybenzoyl)piperidine-2-carboxamide?
The canonical SMILES for (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropyl-(2-methoxyacetyl)amino]-1-(3-methoxybenzoyl)piperidine-2-carboxamide is COCC(=O)N(C1CC1)C1CCN(C(=O)c2cccc(OC)c2)[C@@H](C(=O)NCC2CCC(CN)CC2)C1.
What is the InChIKey of (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropyl-(2-methoxyacetyl)amino]-1-(3-methoxybenzoyl)piperidine-2-carboxamide?
The InChIKey is LFEHERFQRBQYAK-HNVAYXLOSA-N. The full InChI is InChI=1S/C28H42N4O5/c1-36-18-26(33)32(22-10-11-22)23-12-13-31(28(35)21-4-3-5-24(14-21)37-2)25(15-23)27(34)30-17-20-8-6-19(16-29)7-9-20/h3-5,14,19-20,22-23,25H,6-13,15-18,29H2,1-2H3,(H,30,34)/t19?,20?,23?,25-/m1/s1.
What are the key properties of (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropyl-(2-methoxyacetyl)amino]-1-(3-methoxybenzoyl)piperidine-2-carboxamide?
(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropyl-(2-methoxyacetyl)amino]-1-(3-methoxybenzoyl)piperidine-2-carboxamide has a molecular weight of 514.67 g/mol, XLogP of 2.19, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropyl-(2-methoxyacetyl)amino]-1-(3-methoxybenzoyl)piperidine-2-carboxamide is sourced from PubChem (CID 23765802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).