(3R)-5-[(3S)-3-[[4-aminobutyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]piperazin-1-yl]-1-cyclopentyl-3-phenylpentan-1-one

C32H49N5O — CID 158047760

IUPAC(3R)-5-[(3S)-3-[[4-aminobutyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]piperazin-1-yl]-1-cyclopentyl-3-phenylpentan-1-one
SMILESCc1cccnc1CN(CCCCN)C[C@@H]1CN(CC[C@H](CC(=O)C2CCCC2)c2ccccc2)CCN1
InChIInChI=1S/C32H49N5O/c1-26-10-9-17-35-31(26)25-37(19-8-7-16-33)24-30-23-36(21-18-34-30)20-15-29(27-11-3-2-4-12-27)22-32(38)28-13-5-6-14-28/h2-4,9-12,17,28-30,34H,5-8,13-16,18-25,33H2,1H3/t29-,30+/m1/s1
InChIKeyIHDPBAMNXAQPDF-IHLOFXLRSA-N
MW519.78 g/mol
LogP4.53
Rot. Bonds15

About (3R)-5-[(3S)-3-[[4-aminobutyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]piperazin-1-yl]-1-cyclopentyl-3-phenylpentan-1-one

(3R)-5-[(3S)-3-[[4-aminobutyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]piperazin-1-yl]-1-cyclopentyl-3-phenylpentan-1-one (PubChem CID 158047760) has the molecular formula C32H49N5O and a molecular weight of 519.78 g/mol. Its IUPAC name is (3R)-5-[(3S)-3-[[4-aminobutyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]piperazin-1-yl]-1-cyclopentyl-3-phenylpentan-1-one.

Molecular Properties

Compound Name(3R)-5-[(3S)-3-[[4-aminobutyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]piperazin-1-yl]-1-cyclopentyl-3-phenylpentan-1-one
PubChem CID158047760
Molecular FormulaC32H49N5O
Molecular Weight519.78 g/mol
Exact Mass519.39
IUPAC Name(3R)-5-[(3S)-3-[[4-aminobutyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]piperazin-1-yl]-1-cyclopentyl-3-phenylpentan-1-one
SMILESCc1cccnc1CN(CCCCN)C[C@@H]1CN(CC[C@H](CC(=O)C2CCCC2)c2ccccc2)CCN1
InChIInChI=1S/C32H49N5O/c1-26-10-9-17-35-31(26)25-37(19-8-7-16-33)24-30-23-36(21-18-34-30)20-15-29(27-11-3-2-4-12-27)22-32(38)28-13-5-6-14-28/h2-4,9-12,17,28-30,34H,5-8,13-16,18-25,33H2,1H3/t29-,30+/m1/s1
InChIKeyIHDPBAMNXAQPDF-IHLOFXLRSA-N
XLogP4.53
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.78
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R)-5-[(3S)-3-[[4-aminobutyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]piperazin-1-yl]-1-cyclopentyl-3-phenylpentan-1-one with MolForge

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Launch Full Analysis

Related Compounds

N'-[(3-methyl-2-pyridinyl)methyl]-N'-[[(2R)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]butane-1,4-diamine
CID 155767231
N'-[(3-methyl-2-pyridinyl)methyl]-N'-[[(3R)-5-piperazin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine
CID 135314203
2-[[4-aminobutyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]pyridin-3-ol
CID 11370051
(3R)-5-[(1R,2S,5S)-2-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one
CID 161177096
N'-[(3-fluoro-2-pyridinyl)methyl]-N'-[(3-methyl-2-pyridinyl)methyl]butane-1,4-diamine
CID 11347188
4,4-difluoro-N-[(1S)-3-[(3S)-3-[[4-(methylamino)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazin-1-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
CID 170233690
1-cyclohexyl-2-(3-methyl-2-pyridinyl)ethanone
CID 66448021
N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(1-phenylimidazol-2-yl)methyl]butane-1,4-diamine
CID 11198881
N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(3-phenylmethoxy-2-pyridinyl)methyl]butane-1,4-diamine
CID 11474784
N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(2-phenyl-1H-imidazol-5-yl)methyl]butane-1,4-diamine
CID 11187185
N'-(isoquinolin-3-ylmethyl)-N'-[(3-methyl-2-pyridinyl)methyl]butane-1,4-diamine
CID 11256122
5-[4-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]pentan-1-amine
CID 115981865

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(3S)-3-[[4-aminobutyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]piperazin-1-yl]-1-cyclopentyl-3-phenylpentan-1-one?
The IUPAC name of (3R)-5-[(3S)-3-[[4-aminobutyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]piperazin-1-yl]-1-cyclopentyl-3-phenylpentan-1-one (CID 158047760) is (3R)-5-[(3S)-3-[[4-aminobutyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]piperazin-1-yl]-1-cyclopentyl-3-phenylpentan-1-one.
What is the SMILES notation for (3R)-5-[(3S)-3-[[4-aminobutyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]piperazin-1-yl]-1-cyclopentyl-3-phenylpentan-1-one?
The canonical SMILES for (3R)-5-[(3S)-3-[[4-aminobutyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]piperazin-1-yl]-1-cyclopentyl-3-phenylpentan-1-one is Cc1cccnc1CN(CCCCN)C[C@@H]1CN(CC[C@H](CC(=O)C2CCCC2)c2ccccc2)CCN1.
What is the InChIKey of (3R)-5-[(3S)-3-[[4-aminobutyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]piperazin-1-yl]-1-cyclopentyl-3-phenylpentan-1-one?
The InChIKey is IHDPBAMNXAQPDF-IHLOFXLRSA-N. The full InChI is InChI=1S/C32H49N5O/c1-26-10-9-17-35-31(26)25-37(19-8-7-16-33)24-30-23-36(21-18-34-30)20-15-29(27-11-3-2-4-12-27)22-32(38)28-13-5-6-14-28/h2-4,9-12,17,28-30,34H,5-8,13-16,18-25,33H2,1H3/t29-,30+/m1/s1.
What are the key properties of (3R)-5-[(3S)-3-[[4-aminobutyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]piperazin-1-yl]-1-cyclopentyl-3-phenylpentan-1-one?
(3R)-5-[(3S)-3-[[4-aminobutyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]piperazin-1-yl]-1-cyclopentyl-3-phenylpentan-1-one has a molecular weight of 519.78 g/mol, XLogP of 4.53, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[(3S)-3-[[4-aminobutyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]piperazin-1-yl]-1-cyclopentyl-3-phenylpentan-1-one is sourced from PubChem (CID 158047760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).