(3R)-3-amino-1-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-4-[4-(4-phenylpiperazin-1-yl)phenyl]butan-1-one

C36H46N6O — CID 66791557

IUPAC(3R)-3-amino-1-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-4-[4-(4-phenylpiperazin-1-yl)phenyl]butan-1-one
SMILESCCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(N4CCN(c5ccccc5)CC4)cc3)C2)nc2ccccc21
InChIInChI=1S/C36H46N6O/c1-2-3-20-42-34-14-8-7-13-33(34)38-36(42)29-10-9-19-41(27-29)35(43)26-30(37)25-28-15-17-32(18-16-28)40-23-21-39(22-24-40)31-11-5-4-6-12-31/h4-8,11-18,29-30H,2-3,9-10,19-27,37H2,1H3/t29-,30-/m1/s1
InChIKeyFVCNNNOHLTWSCC-LOYHVIPDSA-N
MW578.81 g/mol
LogP5.83
Rot. Bonds10

About (3R)-3-amino-1-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-4-[4-(4-phenylpiperazin-1-yl)phenyl]butan-1-one

(3R)-3-amino-1-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-4-[4-(4-phenylpiperazin-1-yl)phenyl]butan-1-one (PubChem CID 66791557) has the molecular formula C36H46N6O and a molecular weight of 578.81 g/mol. Its IUPAC name is (3R)-3-amino-1-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-4-[4-(4-phenylpiperazin-1-yl)phenyl]butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-4-[4-(4-phenylpiperazin-1-yl)phenyl]butan-1-one
PubChem CID66791557
Molecular FormulaC36H46N6O
Molecular Weight578.81 g/mol
Exact Mass578.37
IUPAC Name(3R)-3-amino-1-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-4-[4-(4-phenylpiperazin-1-yl)phenyl]butan-1-one
SMILESCCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(N4CCN(c5ccccc5)CC4)cc3)C2)nc2ccccc21
InChIInChI=1S/C36H46N6O/c1-2-3-20-42-34-14-8-7-13-33(34)38-36(42)29-10-9-19-41(27-29)35(43)26-30(37)25-28-15-17-32(18-16-28)40-23-21-39(22-24-40)31-11-5-4-6-12-31/h4-8,11-18,29-30H,2-3,9-10,19-27,37H2,1H3/t29-,30-/m1/s1
InChIKeyFVCNNNOHLTWSCC-LOYHVIPDSA-N
XLogP5.83
TPSA70.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.81
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze (3R)-3-amino-1-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-4-[4-(4-phenylpiperazin-1-yl)phenyl]butan-1-one 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

4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1-phenylpiperazin-2-one
CID 66786541
3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-phenylphenyl)butan-1-one
CID 66784449
1-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-propylbenzimidazol-2-one
CID 66785145
(3R)-3-amino-4-[4-(4-aminophenyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
CID 66784798
(3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-[4-(4-methylphenyl)phenyl]butan-1-one
CID 66791573
3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-benzimidazol-2-one
CID 66791795
3-amino-4-(3,4-difluorophenyl)-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
CID 66784478
4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]benzonitrile
CID 66786711
3-[2-[1-[3-amino-4-(4-pyridin-4-ylphenyl)butanoyl]piperidin-3-yl]benzimidazol-1-yl]propanamide
CID 66786669
methyl N-[4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]phenyl]carbamate
CID 66785969
(3R)-3-amino-1-[(3R)-3-(1-butyl-5-methylbenzimidazol-2-yl)piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one;(3R)-1-[(3R)-3-(1-butyl-5-methylbenzimidazol-2-yl)piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one
CID 159342694
(3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-pyridin-3-ylbutan-1-one
CID 66785129

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-4-[4-(4-phenylpiperazin-1-yl)phenyl]butan-1-one?
The IUPAC name of (3R)-3-amino-1-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-4-[4-(4-phenylpiperazin-1-yl)phenyl]butan-1-one (CID 66791557) is (3R)-3-amino-1-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-4-[4-(4-phenylpiperazin-1-yl)phenyl]butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-4-[4-(4-phenylpiperazin-1-yl)phenyl]butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-4-[4-(4-phenylpiperazin-1-yl)phenyl]butan-1-one is CCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(N4CCN(c5ccccc5)CC4)cc3)C2)nc2ccccc21.
What is the InChIKey of (3R)-3-amino-1-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-4-[4-(4-phenylpiperazin-1-yl)phenyl]butan-1-one?
The InChIKey is FVCNNNOHLTWSCC-LOYHVIPDSA-N. The full InChI is InChI=1S/C36H46N6O/c1-2-3-20-42-34-14-8-7-13-33(34)38-36(42)29-10-9-19-41(27-29)35(43)26-30(37)25-28-15-17-32(18-16-28)40-23-21-39(22-24-40)31-11-5-4-6-12-31/h4-8,11-18,29-30H,2-3,9-10,19-27,37H2,1H3/t29-,30-/m1/s1.
What are the key properties of (3R)-3-amino-1-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-4-[4-(4-phenylpiperazin-1-yl)phenyl]butan-1-one?
(3R)-3-amino-1-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-4-[4-(4-phenylpiperazin-1-yl)phenyl]butan-1-one has a molecular weight of 578.81 g/mol, XLogP of 5.83, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-4-[4-(4-phenylpiperazin-1-yl)phenyl]butan-1-one is sourced from PubChem (CID 66791557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).