N-[[(3S)-3-[[[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]cyclohex-3-en-1-amine

C30H55ClN4 — CID 58457627

About N-[[(3S)-3-[[[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]cyclohex-3-en-1-amine

N-[[(3S)-3-[[[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]cyclohex-3-en-1-amine (PubChem CID 58457627) has the molecular formula C30H55ClN4 and a molecular weight of 507.25 g/mol. Its IUPAC name is N-[[(3S)-3-[[[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]cyclohex-3-en-1-amine.

Molecular Properties

• Compound Name: N-[[(3S)-3-[[[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]cyclohex-3-en-1-amine
• PubChem CID: 58457627
• Molecular Formula: C30H55ClN4
• Molecular Weight: 507.25 g/mol
• Exact Mass: 506.41
• IUPAC Name: N-[[(3S)-3-[[[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]cyclohex-3-en-1-amine
• SMILES: CC(C)[C@H](CN1CC[C@H](C2CCC(Cl)CC2)C(C)(C)C1)NC[C@@H]1CCN(CNC2CC=CCC2)C1
• InChI: InChI=1S/C30H55ClN4/c1-23(2)29(32-18-24-14-16-35(19-24)22-33-27-8-6-5-7-9-27)20-34-17-15-28(30(3,4)21-34)25-10-12-26(31)13-11-25/h5-6,23-29,32-33H,7-22H2,1-4H3/t24-,25?,26?,27?,28+,29-/m0/s1
• InChIKey: CPUDQCGKAIDKQS-YITJVOHSSA-N
• XLogP: 5.72
• TPSA: 30.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.25
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-3-[[[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]cyclohex-3-en-1-amine?

The IUPAC name of N-[[(3S)-3-[[[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]cyclohex-3-en-1-amine (CID 58457627) is N-[[(3S)-3-[[[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]cyclohex-3-en-1-amine.

What is the SMILES notation for N-[[(3S)-3-[[[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]cyclohex-3-en-1-amine?

The canonical SMILES for N-[[(3S)-3-[[[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]cyclohex-3-en-1-amine is CC(C)[C@H](CN1CC[C@H](C2CCC(Cl)CC2)C(C)(C)C1)NC[C@@H]1CCN(CNC2CC=CCC2)C1.

What is the InChIKey of N-[[(3S)-3-[[[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]cyclohex-3-en-1-amine?

The InChIKey is CPUDQCGKAIDKQS-YITJVOHSSA-N. The full InChI is InChI=1S/C30H55ClN4/c1-23(2)29(32-18-24-14-16-35(19-24)22-33-27-8-6-5-7-9-27)20-34-17-15-28(30(3,4)21-34)25-10-12-26(31)13-11-25/h5-6,23-29,32-33H,7-22H2,1-4H3/t24-,25?,26?,27?,28+,29-/m0/s1.

What are the key properties of N-[[(3S)-3-[[[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]cyclohex-3-en-1-amine?

N-[[(3S)-3-[[[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]cyclohex-3-en-1-amine has a molecular weight of 507.25 g/mol, XLogP of 5.72, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S)-3-[[[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]cyclohex-3-en-1-amine is sourced from PubChem (CID 58457627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).