(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2,3-dihydro-1H-indol-4-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide

C29H38ClN3O3 — CID 66726118

About (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2,3-dihydro-1H-indol-4-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide

(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2,3-dihydro-1H-indol-4-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide (PubChem CID 66726118) has the molecular formula C29H38ClN3O3 and a molecular weight of 512.09 g/mol. Its IUPAC name is (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2,3-dihydro-1H-indol-4-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2,3-dihydro-1H-indol-4-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide
• PubChem CID: 66726118
• Molecular Formula: C29H38ClN3O3
• Molecular Weight: 512.09 g/mol
• Exact Mass: 511.26
• IUPAC Name: (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2,3-dihydro-1H-indol-4-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide
• SMILES: CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CCCN(Cc2cccc3c2CCN3)C1
• InChI: InChI=1S/C29H38ClN3O3/c1-20(2)16-33(17-21-14-25(30)28-27(15-21)35-12-5-13-36-28)29(34)23-7-4-11-32(19-23)18-22-6-3-8-26-24(22)9-10-31-26/h3,6,8,14-15,20,23,31H,4-5,7,9-13,16-19H2,1-2H3/t23-/m1/s1
• InChIKey: VGWPBULXNAUXJI-HSZRJFAPSA-N
• XLogP: 5.37
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.09
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2,3-dihydro-1H-indol-4-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide?

The IUPAC name of (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2,3-dihydro-1H-indol-4-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide (CID 66726118) is (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2,3-dihydro-1H-indol-4-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide.

What is the SMILES notation for (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2,3-dihydro-1H-indol-4-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide?

The canonical SMILES for (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2,3-dihydro-1H-indol-4-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide is CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CCCN(Cc2cccc3c2CCN3)C1.

What is the InChIKey of (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2,3-dihydro-1H-indol-4-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide?

The InChIKey is VGWPBULXNAUXJI-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H38ClN3O3/c1-20(2)16-33(17-21-14-25(30)28-27(15-21)35-12-5-13-36-28)29(34)23-7-4-11-32(19-23)18-22-6-3-8-26-24(22)9-10-31-26/h3,6,8,14-15,20,23,31H,4-5,7,9-13,16-19H2,1-2H3/t23-/m1/s1.

What are the key properties of (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2,3-dihydro-1H-indol-4-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide?

(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2,3-dihydro-1H-indol-4-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide has a molecular weight of 512.09 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2,3-dihydro-1H-indol-4-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide is sourced from PubChem (CID 66726118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).