(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[2-(2-pyrrolidin-1-ylethyl)-1,2-dihydropyridin-5-yl]methyl]butan-2-amine

C30H49ClN4 — CID 58457254

About (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[2-(2-pyrrolidin-1-ylethyl)-1,2-dihydropyridin-5-yl]methyl]butan-2-amine

(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[2-(2-pyrrolidin-1-ylethyl)-1,2-dihydropyridin-5-yl]methyl]butan-2-amine (PubChem CID 58457254) has the molecular formula C30H49ClN4 and a molecular weight of 501.20 g/mol. Its IUPAC name is (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[2-(2-pyrrolidin-1-ylethyl)-1,2-dihydropyridin-5-yl]methyl]butan-2-amine.

Molecular Properties

• Compound Name: (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[2-(2-pyrrolidin-1-ylethyl)-1,2-dihydropyridin-5-yl]methyl]butan-2-amine
• PubChem CID: 58457254
• Molecular Formula: C30H49ClN4
• Molecular Weight: 501.20 g/mol
• Exact Mass: 500.36
• IUPAC Name: (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[2-(2-pyrrolidin-1-ylethyl)-1,2-dihydropyridin-5-yl]methyl]butan-2-amine
• SMILES: CC(C)[C@H](CN1CC[C@H](C2=CCC(Cl)C=C2)C(C)(C)C1)NCC1=CNC(CCN2CCCC2)C=C1
• InChI: InChI=1S/C30H49ClN4/c1-23(2)29(33-20-24-7-12-27(32-19-24)13-17-34-15-5-6-16-34)21-35-18-14-28(30(3,4)22-35)25-8-10-26(31)11-9-25/h7-10,12,19,23,26-29,32-33H,5-6,11,13-18,20-22H2,1-4H3/t26?,27?,28-,29+/m1/s1
• InChIKey: HRTGGOBZVUIJLQ-FNUNSLKWSA-N
• XLogP: 5.34
• 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	501.20
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[2-(2-pyrrolidin-1-ylethyl)-1,2-dihydropyridin-5-yl]methyl]butan-2-amine?

The IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[2-(2-pyrrolidin-1-ylethyl)-1,2-dihydropyridin-5-yl]methyl]butan-2-amine (CID 58457254) is (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[2-(2-pyrrolidin-1-ylethyl)-1,2-dihydropyridin-5-yl]methyl]butan-2-amine.

What is the SMILES notation for (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[2-(2-pyrrolidin-1-ylethyl)-1,2-dihydropyridin-5-yl]methyl]butan-2-amine?

The canonical SMILES for (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[2-(2-pyrrolidin-1-ylethyl)-1,2-dihydropyridin-5-yl]methyl]butan-2-amine is CC(C)[C@H](CN1CC[C@H](C2=CCC(Cl)C=C2)C(C)(C)C1)NCC1=CNC(CCN2CCCC2)C=C1.

What is the InChIKey of (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[2-(2-pyrrolidin-1-ylethyl)-1,2-dihydropyridin-5-yl]methyl]butan-2-amine?

The InChIKey is HRTGGOBZVUIJLQ-FNUNSLKWSA-N. The full InChI is InChI=1S/C30H49ClN4/c1-23(2)29(33-20-24-7-12-27(32-19-24)13-17-34-15-5-6-16-34)21-35-18-14-28(30(3,4)22-35)25-8-10-26(31)11-9-25/h7-10,12,19,23,26-29,32-33H,5-6,11,13-18,20-22H2,1-4H3/t26?,27?,28-,29+/m1/s1.

What are the key properties of (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[2-(2-pyrrolidin-1-ylethyl)-1,2-dihydropyridin-5-yl]methyl]butan-2-amine?

(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[2-(2-pyrrolidin-1-ylethyl)-1,2-dihydropyridin-5-yl]methyl]butan-2-amine has a molecular weight of 501.20 g/mol, XLogP of 5.34, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[2-(2-pyrrolidin-1-ylethyl)-1,2-dihydropyridin-5-yl]methyl]butan-2-amine is sourced from PubChem (CID 58457254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).