N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-3-[5-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]cyclohexa-2,4-diene-1-carboxamide

C30H41ClN2O2 — CID 58458079

About N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-3-[5-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]cyclohexa-2,4-diene-1-carboxamide

N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-3-[5-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]cyclohexa-2,4-diene-1-carboxamide (PubChem CID 58458079) has the molecular formula C30H41ClN2O2 and a molecular weight of 497.12 g/mol. Its IUPAC name is N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-3-[5-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-3-[5-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]cyclohexa-2,4-diene-1-carboxamide
• PubChem CID: 58458079
• Molecular Formula: C30H41ClN2O2
• Molecular Weight: 497.12 g/mol
• Exact Mass: 496.29
• IUPAC Name: N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-3-[5-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]cyclohexa-2,4-diene-1-carboxamide
• SMILES: CC(C)[C@H](CN1CCC(C2C=CC(Cl)=CC2)CC1)NC(=O)C1C=C(C2=CC=CC(CO)C2)C=CC1
• InChI: InChI=1S/C30H41ClN2O2/c1-21(2)29(19-33-15-13-24(14-16-33)23-9-11-28(31)12-10-23)32-30(35)27-8-4-7-26(18-27)25-6-3-5-22(17-25)20-34/h3-7,9,11-12,18,21-24,27,29,34H,8,10,13-17,19-20H2,1-2H3,(H,32,35)/t22?,23?,27?,29-/m0/s1
• InChIKey: ZBEYCXOELUZTKX-QHOUXBKASA-N
• XLogP: 5.54
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.12
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-3-[5-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]cyclohexa-2,4-diene-1-carboxamide?

The IUPAC name of N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-3-[5-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]cyclohexa-2,4-diene-1-carboxamide (CID 58458079) is N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-3-[5-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]cyclohexa-2,4-diene-1-carboxamide.

What is the SMILES notation for N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-3-[5-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]cyclohexa-2,4-diene-1-carboxamide?

The canonical SMILES for N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-3-[5-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]cyclohexa-2,4-diene-1-carboxamide is CC(C)[C@H](CN1CCC(C2C=CC(Cl)=CC2)CC1)NC(=O)C1C=C(C2=CC=CC(CO)C2)C=CC1.

What is the InChIKey of N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-3-[5-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]cyclohexa-2,4-diene-1-carboxamide?

The InChIKey is ZBEYCXOELUZTKX-QHOUXBKASA-N. The full InChI is InChI=1S/C30H41ClN2O2/c1-21(2)29(19-33-15-13-24(14-16-33)23-9-11-28(31)12-10-23)32-30(35)27-8-4-7-26(18-27)25-6-3-5-22(17-25)20-34/h3-7,9,11-12,18,21-24,27,29,34H,8,10,13-17,19-20H2,1-2H3,(H,32,35)/t22?,23?,27?,29-/m0/s1.

What are the key properties of N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-3-[5-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]cyclohexa-2,4-diene-1-carboxamide?

N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-3-[5-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 497.12 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-3-[5-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 58458079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).