3,3-dimethyl-N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]butanamide

C24H43N3O2 — CID 38028005

IUPAC3,3-dimethyl-N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]butanamide
SMILESCC1=C[C@@H](CNC(=O)CC(C)(C)C)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(C)CC1
InChIInChI=1S/C24H43N3O2/c1-17(2)21-13-19(14-23(29)27-10-8-26(7)9-11-27)18(3)12-20(21)16-25-22(28)15-24(4,5)6/h12,17,19-21H,8-11,13-16H2,1-7H3,(H,25,28)/t19-,20-,21-/m0/s1
InChIKeyVPTDWYWLLZTIDS-ACRUOGEOSA-N
MW405.63 g/mol
LogP3.56
Rot. Bonds6

About 3,3-dimethyl-N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]butanamide

3,3-dimethyl-N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]butanamide (PubChem CID 38028005) has the molecular formula C24H43N3O2 and a molecular weight of 405.63 g/mol. Its IUPAC name is 3,3-dimethyl-N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]butanamide
PubChem CID38028005
Molecular FormulaC24H43N3O2
Molecular Weight405.63 g/mol
Exact Mass405.34
IUPAC Name3,3-dimethyl-N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]butanamide
SMILESCC1=C[C@@H](CNC(=O)CC(C)(C)C)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(C)CC1
InChIInChI=1S/C24H43N3O2/c1-17(2)21-13-19(14-23(29)27-10-8-26(7)9-11-27)18(3)12-20(21)16-25-22(28)15-24(4,5)6/h12,17,19-21H,8-11,13-16H2,1-7H3,(H,25,28)/t19-,20-,21-/m0/s1
InChIKeyVPTDWYWLLZTIDS-ACRUOGEOSA-N
XLogP3.56
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.63
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,3-dimethyl-N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]butanamide 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 3,3-dimethyl-N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]butanamide (CID 38028005) is 3,3-dimethyl-N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]butanamide is CC1=C[C@@H](CNC(=O)CC(C)(C)C)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(C)CC1.
What is the InChIKey of 3,3-dimethyl-N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]butanamide?
The InChIKey is VPTDWYWLLZTIDS-ACRUOGEOSA-N. The full InChI is InChI=1S/C24H43N3O2/c1-17(2)21-13-19(14-23(29)27-10-8-26(7)9-11-27)18(3)12-20(21)16-25-22(28)15-24(4,5)6/h12,17,19-21H,8-11,13-16H2,1-7H3,(H,25,28)/t19-,20-,21-/m0/s1.
What are the key properties of 3,3-dimethyl-N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]butanamide?
3,3-dimethyl-N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]butanamide has a molecular weight of 405.63 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]butanamide is sourced from PubChem (CID 38028005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).