7-chloro-6-methoxy-N-[[(4S)-3-methoxy-1-[2-(2-oxo-3-propan-2-ylimidazol-1-yl)ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide

C26H37ClN4O6 — CID 70949344

About 7-chloro-6-methoxy-N-[[(4S)-3-methoxy-1-[2-(2-oxo-3-propan-2-ylimidazol-1-yl)ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide

7-chloro-6-methoxy-N-[[(4S)-3-methoxy-1-[2-(2-oxo-3-propan-2-ylimidazol-1-yl)ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide (PubChem CID 70949344) has the molecular formula C26H37ClN4O6 and a molecular weight of 537.06 g/mol. Its IUPAC name is 7-chloro-6-methoxy-N-[[(4S)-3-methoxy-1-[2-(2-oxo-3-propan-2-ylimidazol-1-yl)ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-6-methoxy-N-[[(4S)-3-methoxy-1-[2-(2-oxo-3-propan-2-ylimidazol-1-yl)ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide
• PubChem CID: 70949344
• Molecular Formula: C26H37ClN4O6
• Molecular Weight: 537.06 g/mol
• Exact Mass: 536.24
• IUPAC Name: 7-chloro-6-methoxy-N-[[(4S)-3-methoxy-1-[2-(2-oxo-3-propan-2-ylimidazol-1-yl)ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide
• SMILES: COc1c(Cl)cc(C(=O)NC[C@@H]2CCN(CCn3ccn(C(C)C)c3=O)CC2OC)c2c1OCCCO2
• InChI: InChI=1S/C26H37ClN4O6/c1-17(2)31-11-10-30(26(31)33)9-8-29-7-6-18(21(16-29)34-3)15-28-25(32)19-14-20(27)23(35-4)24-22(19)36-12-5-13-37-24/h10-11,14,17-18,21H,5-9,12-13,15-16H2,1-4H3,(H,28,32)/t18-,21?/m0/s1
• InChIKey: WLPPHSMEXUNBRZ-YMXDCFFPSA-N
• XLogP: 2.82
• TPSA: 96.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.06
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-methoxy-N-[[(4S)-3-methoxy-1-[2-(2-oxo-3-propan-2-ylimidazol-1-yl)ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide?

The IUPAC name of 7-chloro-6-methoxy-N-[[(4S)-3-methoxy-1-[2-(2-oxo-3-propan-2-ylimidazol-1-yl)ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide (CID 70949344) is 7-chloro-6-methoxy-N-[[(4S)-3-methoxy-1-[2-(2-oxo-3-propan-2-ylimidazol-1-yl)ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide.

What is the SMILES notation for 7-chloro-6-methoxy-N-[[(4S)-3-methoxy-1-[2-(2-oxo-3-propan-2-ylimidazol-1-yl)ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide?

The canonical SMILES for 7-chloro-6-methoxy-N-[[(4S)-3-methoxy-1-[2-(2-oxo-3-propan-2-ylimidazol-1-yl)ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide is COc1c(Cl)cc(C(=O)NC[C@@H]2CCN(CCn3ccn(C(C)C)c3=O)CC2OC)c2c1OCCCO2.

What is the InChIKey of 7-chloro-6-methoxy-N-[[(4S)-3-methoxy-1-[2-(2-oxo-3-propan-2-ylimidazol-1-yl)ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide?

The InChIKey is WLPPHSMEXUNBRZ-YMXDCFFPSA-N. The full InChI is InChI=1S/C26H37ClN4O6/c1-17(2)31-11-10-30(26(31)33)9-8-29-7-6-18(21(16-29)34-3)15-28-25(32)19-14-20(27)23(35-4)24-22(19)36-12-5-13-37-24/h10-11,14,17-18,21H,5-9,12-13,15-16H2,1-4H3,(H,28,32)/t18-,21?/m0/s1.

What are the key properties of 7-chloro-6-methoxy-N-[[(4S)-3-methoxy-1-[2-(2-oxo-3-propan-2-ylimidazol-1-yl)ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide?

7-chloro-6-methoxy-N-[[(4S)-3-methoxy-1-[2-(2-oxo-3-propan-2-ylimidazol-1-yl)ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide has a molecular weight of 537.06 g/mol, XLogP of 2.82, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-6-methoxy-N-[[(4S)-3-methoxy-1-[2-(2-oxo-3-propan-2-ylimidazol-1-yl)ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide is sourced from PubChem (CID 70949344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).