(2R)-N-(2-aminoethyl)-4-[(4-cyanophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)piperidine-2-carboxamide

C32H37N5O3 — CID 23792648

IUPAC(2R)-N-(2-aminoethyl)-4-[(4-cyanophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)piperidine-2-carboxamide
SMILESCOc1cccc(CN(Cc2ccc(C#N)cc2)C2CCN(C(=O)c3ccc(C)cc3)[C@@H](C(=O)NCCN)C2)c1
InChIInChI=1S/C32H37N5O3/c1-23-6-12-27(13-7-23)32(39)37-17-14-28(19-30(37)31(38)35-16-15-33)36(21-25-10-8-24(20-34)9-11-25)22-26-4-3-5-29(18-26)40-2/h3-13,18,28,30H,14-17,19,21-22,33H2,1-2H3,(H,35,38)/t28?,30-/m1/s1
InChIKeyCHVFVSSRVQYCJW-FUJFQHJFSA-N
MW539.68 g/mol
LogP3.63
Rot. Bonds10

About (2R)-N-(2-aminoethyl)-4-[(4-cyanophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)piperidine-2-carboxamide

(2R)-N-(2-aminoethyl)-4-[(4-cyanophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)piperidine-2-carboxamide (PubChem CID 23792648) has the molecular formula C32H37N5O3 and a molecular weight of 539.68 g/mol. Its IUPAC name is (2R)-N-(2-aminoethyl)-4-[(4-cyanophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(2-aminoethyl)-4-[(4-cyanophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)piperidine-2-carboxamide
PubChem CID23792648
Molecular FormulaC32H37N5O3
Molecular Weight539.68 g/mol
Exact Mass539.29
IUPAC Name(2R)-N-(2-aminoethyl)-4-[(4-cyanophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)piperidine-2-carboxamide
SMILESCOc1cccc(CN(Cc2ccc(C#N)cc2)C2CCN(C(=O)c3ccc(C)cc3)[C@@H](C(=O)NCCN)C2)c1
InChIInChI=1S/C32H37N5O3/c1-23-6-12-27(13-7-23)32(39)37-17-14-28(19-30(37)31(38)35-16-15-33)36(21-25-10-8-24(20-34)9-11-25)22-26-4-3-5-29(18-26)40-2/h3-13,18,28,30H,14-17,19,21-22,33H2,1-2H3,(H,35,38)/t28?,30-/m1/s1
InChIKeyCHVFVSSRVQYCJW-FUJFQHJFSA-N
XLogP3.63
TPSA111.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.68
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide
CID 23819818
(2R)-N-(2-aminoethyl)-4-[(4-cyanophenyl)methyl-(2-methylpropyl)amino]-1-(4-fluorobenzoyl)piperidine-2-carboxamide
CID 23828202
(2R)-N-(4-aminocyclohexyl)-4-[benzyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)piperidine-2-carboxamide
CID 23993711
N-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
CID 23962746
(2R)-N-(2-aminoethyl)-1-(cyclopropanecarbonyl)-4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]piperidine-2-carboxamide
CID 23913504
(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(4-fluorobenzoyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide
CID 23995677
N-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(2-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
CID 23738632
(2R)-N-(2-aminoethyl)-4-[benzyl(2-phenylethyl)amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide
CID 23961673
N-(2-aminoethyl)-1-(4-methylbenzoyl)-4-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]pyrrolidine-2-carboxamide
CID 23905595
N-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidine-2-carboxamide
CID 23933316
(2R)-N-(4-aminocyclohexyl)-4-[(4-cyanophenyl)methyl-(2-phenylethyl)amino]-1-(4-fluorobenzoyl)piperidine-2-carboxamide
CID 23761837

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-aminoethyl)-4-[(4-cyanophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)piperidine-2-carboxamide?
The IUPAC name of (2R)-N-(2-aminoethyl)-4-[(4-cyanophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)piperidine-2-carboxamide (CID 23792648) is (2R)-N-(2-aminoethyl)-4-[(4-cyanophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)piperidine-2-carboxamide.
What is the SMILES notation for (2R)-N-(2-aminoethyl)-4-[(4-cyanophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)piperidine-2-carboxamide?
The canonical SMILES for (2R)-N-(2-aminoethyl)-4-[(4-cyanophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)piperidine-2-carboxamide is COc1cccc(CN(Cc2ccc(C#N)cc2)C2CCN(C(=O)c3ccc(C)cc3)[C@@H](C(=O)NCCN)C2)c1.
What is the InChIKey of (2R)-N-(2-aminoethyl)-4-[(4-cyanophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)piperidine-2-carboxamide?
The InChIKey is CHVFVSSRVQYCJW-FUJFQHJFSA-N. The full InChI is InChI=1S/C32H37N5O3/c1-23-6-12-27(13-7-23)32(39)37-17-14-28(19-30(37)31(38)35-16-15-33)36(21-25-10-8-24(20-34)9-11-25)22-26-4-3-5-29(18-26)40-2/h3-13,18,28,30H,14-17,19,21-22,33H2,1-2H3,(H,35,38)/t28?,30-/m1/s1.
What are the key properties of (2R)-N-(2-aminoethyl)-4-[(4-cyanophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)piperidine-2-carboxamide?
(2R)-N-(2-aminoethyl)-4-[(4-cyanophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)piperidine-2-carboxamide has a molecular weight of 539.68 g/mol, XLogP of 3.63, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-aminoethyl)-4-[(4-cyanophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)piperidine-2-carboxamide is sourced from PubChem (CID 23792648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).