(2S)-1-[4-[[1-(cyclopropylmethyl)-4,5-dimethylimidazol-2-yl]methyl]piperidin-1-yl]-4-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]pentan-1-one

C29H51N5O — CID 167156656

IUPAC(2S)-1-[4-[[1-(cyclopropylmethyl)-4,5-dimethylimidazol-2-yl]methyl]piperidin-1-yl]-4-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]pentan-1-one
SMILESCc1nc(CC2CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3)CC2)n(CC2CC2)c1C
InChIInChI=1S/C29H51N5O/c1-20(2)15-26-19-33(14-11-30-26)27(16-21(3)4)29(35)32-12-9-24(10-13-32)17-28-31-22(5)23(6)34(28)18-25-7-8-25/h20-21,24-27,30H,7-19H2,1-6H3/t26-,27-/m0/s1
InChIKeyFNCLNGXNOWJKTF-SVBPBHIXSA-N
MW485.76 g/mol
LogP4.43
Rot. Bonds10

About (2S)-1-[4-[[1-(cyclopropylmethyl)-4,5-dimethylimidazol-2-yl]methyl]piperidin-1-yl]-4-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]pentan-1-one

(2S)-1-[4-[[1-(cyclopropylmethyl)-4,5-dimethylimidazol-2-yl]methyl]piperidin-1-yl]-4-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]pentan-1-one (PubChem CID 167156656) has the molecular formula C29H51N5O and a molecular weight of 485.76 g/mol. Its IUPAC name is (2S)-1-[4-[[1-(cyclopropylmethyl)-4,5-dimethylimidazol-2-yl]methyl]piperidin-1-yl]-4-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[[1-(cyclopropylmethyl)-4,5-dimethylimidazol-2-yl]methyl]piperidin-1-yl]-4-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]pentan-1-one
PubChem CID167156656
Molecular FormulaC29H51N5O
Molecular Weight485.76 g/mol
Exact Mass485.41
IUPAC Name(2S)-1-[4-[[1-(cyclopropylmethyl)-4,5-dimethylimidazol-2-yl]methyl]piperidin-1-yl]-4-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]pentan-1-one
SMILESCc1nc(CC2CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3)CC2)n(CC2CC2)c1C
InChIInChI=1S/C29H51N5O/c1-20(2)15-26-19-33(14-11-30-26)27(16-21(3)4)29(35)32-12-9-24(10-13-32)17-28-31-22(5)23(6)34(28)18-25-7-8-25/h20-21,24-27,30H,7-19H2,1-6H3/t26-,27-/m0/s1
InChIKeyFNCLNGXNOWJKTF-SVBPBHIXSA-N
XLogP4.43
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.76
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[4-[[1-(cyclopropylmethyl)-4,5-dimethylimidazol-2-yl]methyl]piperidin-1-yl]-4-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]pentan-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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[[1-(cyclopropylmethyl)-4,5-dimethylimidazol-2-yl]methyl]piperidin-1-yl]-4-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]pentan-1-one?
The IUPAC name of (2S)-1-[4-[[1-(cyclopropylmethyl)-4,5-dimethylimidazol-2-yl]methyl]piperidin-1-yl]-4-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]pentan-1-one (CID 167156656) is (2S)-1-[4-[[1-(cyclopropylmethyl)-4,5-dimethylimidazol-2-yl]methyl]piperidin-1-yl]-4-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]pentan-1-one.
What is the SMILES notation for (2S)-1-[4-[[1-(cyclopropylmethyl)-4,5-dimethylimidazol-2-yl]methyl]piperidin-1-yl]-4-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]pentan-1-one?
The canonical SMILES for (2S)-1-[4-[[1-(cyclopropylmethyl)-4,5-dimethylimidazol-2-yl]methyl]piperidin-1-yl]-4-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]pentan-1-one is Cc1nc(CC2CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3)CC2)n(CC2CC2)c1C.
What is the InChIKey of (2S)-1-[4-[[1-(cyclopropylmethyl)-4,5-dimethylimidazol-2-yl]methyl]piperidin-1-yl]-4-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]pentan-1-one?
The InChIKey is FNCLNGXNOWJKTF-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H51N5O/c1-20(2)15-26-19-33(14-11-30-26)27(16-21(3)4)29(35)32-12-9-24(10-13-32)17-28-31-22(5)23(6)34(28)18-25-7-8-25/h20-21,24-27,30H,7-19H2,1-6H3/t26-,27-/m0/s1.
What are the key properties of (2S)-1-[4-[[1-(cyclopropylmethyl)-4,5-dimethylimidazol-2-yl]methyl]piperidin-1-yl]-4-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]pentan-1-one?
(2S)-1-[4-[[1-(cyclopropylmethyl)-4,5-dimethylimidazol-2-yl]methyl]piperidin-1-yl]-4-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]pentan-1-one has a molecular weight of 485.76 g/mol, XLogP of 4.43, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[[1-(cyclopropylmethyl)-4,5-dimethylimidazol-2-yl]methyl]piperidin-1-yl]-4-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 167156656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).