(1R,2R)-1-[4-[(4R)-4-chlorocyclohexa-1,5-dien-1-yl]piperidin-1-yl]-2-[[(5S)-2,5-dimethylcyclohexen-1-yl]methylamino]-3-methylbutan-1-ol

C25H41ClN2O — CID 89337049

About (1R,2R)-1-[4-[(4R)-4-chlorocyclohexa-1,5-dien-1-yl]piperidin-1-yl]-2-[[(5S)-2,5-dimethylcyclohexen-1-yl]methylamino]-3-methylbutan-1-ol

(1R,2R)-1-[4-[(4R)-4-chlorocyclohexa-1,5-dien-1-yl]piperidin-1-yl]-2-[[(5S)-2,5-dimethylcyclohexen-1-yl]methylamino]-3-methylbutan-1-ol (PubChem CID 89337049) has the molecular formula C25H41ClN2O and a molecular weight of 421.07 g/mol. Its IUPAC name is (1R,2R)-1-[4-[(4R)-4-chlorocyclohexa-1,5-dien-1-yl]piperidin-1-yl]-2-[[(5S)-2,5-dimethylcyclohexen-1-yl]methylamino]-3-methylbutan-1-ol.

Molecular Properties

• Compound Name: (1R,2R)-1-[4-[(4R)-4-chlorocyclohexa-1,5-dien-1-yl]piperidin-1-yl]-2-[[(5S)-2,5-dimethylcyclohexen-1-yl]methylamino]-3-methylbutan-1-ol
• PubChem CID: 89337049
• Molecular Formula: C25H41ClN2O
• Molecular Weight: 421.07 g/mol
• Exact Mass: 420.29
• IUPAC Name: (1R,2R)-1-[4-[(4R)-4-chlorocyclohexa-1,5-dien-1-yl]piperidin-1-yl]-2-[[(5S)-2,5-dimethylcyclohexen-1-yl]methylamino]-3-methylbutan-1-ol
• SMILES: CC1=C(CN[C@H](C(C)C)[C@@H](O)N2CCC(C3=CC[C@@H](Cl)C=C3)CC2)C[C@@H](C)CC1
• InChI: InChI=1S/C25H41ClN2O/c1-17(2)24(27-16-22-15-18(3)5-6-19(22)4)25(29)28-13-11-21(12-14-28)20-7-9-23(26)10-8-20/h7-9,17-18,21,23-25,27,29H,5-6,10-16H2,1-4H3/t18-,23-,24+,25+/m0/s1
• InChIKey: UYTZGUGYYIJXKY-URPHZZJISA-N
• XLogP: 5.26
• TPSA: 35.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.07
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 (1R,2R)-1-[4-[(4R)-4-chlorocyclohexa-1,5-dien-1-yl]piperidin-1-yl]-2-[[(5S)-2,5-dimethylcyclohexen-1-yl]methylamino]-3-methylbutan-1-ol?

The IUPAC name of (1R,2R)-1-[4-[(4R)-4-chlorocyclohexa-1,5-dien-1-yl]piperidin-1-yl]-2-[[(5S)-2,5-dimethylcyclohexen-1-yl]methylamino]-3-methylbutan-1-ol (CID 89337049) is (1R,2R)-1-[4-[(4R)-4-chlorocyclohexa-1,5-dien-1-yl]piperidin-1-yl]-2-[[(5S)-2,5-dimethylcyclohexen-1-yl]methylamino]-3-methylbutan-1-ol.

What is the SMILES notation for (1R,2R)-1-[4-[(4R)-4-chlorocyclohexa-1,5-dien-1-yl]piperidin-1-yl]-2-[[(5S)-2,5-dimethylcyclohexen-1-yl]methylamino]-3-methylbutan-1-ol?

The canonical SMILES for (1R,2R)-1-[4-[(4R)-4-chlorocyclohexa-1,5-dien-1-yl]piperidin-1-yl]-2-[[(5S)-2,5-dimethylcyclohexen-1-yl]methylamino]-3-methylbutan-1-ol is CC1=C(CN[C@H](C(C)C)[C@@H](O)N2CCC(C3=CC[C@@H](Cl)C=C3)CC2)C[C@@H](C)CC1.

What is the InChIKey of (1R,2R)-1-[4-[(4R)-4-chlorocyclohexa-1,5-dien-1-yl]piperidin-1-yl]-2-[[(5S)-2,5-dimethylcyclohexen-1-yl]methylamino]-3-methylbutan-1-ol?

The InChIKey is UYTZGUGYYIJXKY-URPHZZJISA-N. The full InChI is InChI=1S/C25H41ClN2O/c1-17(2)24(27-16-22-15-18(3)5-6-19(22)4)25(29)28-13-11-21(12-14-28)20-7-9-23(26)10-8-20/h7-9,17-18,21,23-25,27,29H,5-6,10-16H2,1-4H3/t18-,23-,24+,25+/m0/s1.

What are the key properties of (1R,2R)-1-[4-[(4R)-4-chlorocyclohexa-1,5-dien-1-yl]piperidin-1-yl]-2-[[(5S)-2,5-dimethylcyclohexen-1-yl]methylamino]-3-methylbutan-1-ol?

(1R,2R)-1-[4-[(4R)-4-chlorocyclohexa-1,5-dien-1-yl]piperidin-1-yl]-2-[[(5S)-2,5-dimethylcyclohexen-1-yl]methylamino]-3-methylbutan-1-ol has a molecular weight of 421.07 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-1-[4-[(4R)-4-chlorocyclohexa-1,5-dien-1-yl]piperidin-1-yl]-2-[[(5S)-2,5-dimethylcyclohexen-1-yl]methylamino]-3-methylbutan-1-ol is sourced from PubChem (CID 89337049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).