(6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[(3S)-1-pyridin-2-ylpiperidine-3-carbonyl]-1,4-diazepan-2-one

C28H36N4O4 — CID 26139831

About (6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[(3S)-1-pyridin-2-ylpiperidine-3-carbonyl]-1,4-diazepan-2-one

(6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[(3S)-1-pyridin-2-ylpiperidine-3-carbonyl]-1,4-diazepan-2-one (PubChem CID 26139831) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is (6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[(3S)-1-pyridin-2-ylpiperidine-3-carbonyl]-1,4-diazepan-2-one.

Molecular Properties

• Compound Name: (6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[(3S)-1-pyridin-2-ylpiperidine-3-carbonyl]-1,4-diazepan-2-one
• PubChem CID: 26139831
• Molecular Formula: C28H36N4O4
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.27
• IUPAC Name: (6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[(3S)-1-pyridin-2-ylpiperidine-3-carbonyl]-1,4-diazepan-2-one
• SMILES: COc1cccc(CN2C[C@@H](OCC3CC3)CN(C(=O)[C@H]3CCCN(c4ccccn4)C3)CC2=O)c1
• InChI: InChI=1S/C28H36N4O4/c1-35-24-8-4-6-22(14-24)15-31-17-25(36-20-21-10-11-21)18-32(19-27(31)33)28(34)23-7-5-13-30(16-23)26-9-2-3-12-29-26/h2-4,6,8-9,12,14,21,23,25H,5,7,10-11,13,15-20H2,1H3/t23-,25+/m0/s1
• InChIKey: QODSYTBYGNZWQV-UKILVPOCSA-N
• XLogP: 2.97
• TPSA: 75.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[(3S)-1-pyridin-2-ylpiperidine-3-carbonyl]-1,4-diazepan-2-one?

The IUPAC name of (6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[(3S)-1-pyridin-2-ylpiperidine-3-carbonyl]-1,4-diazepan-2-one (CID 26139831) is (6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[(3S)-1-pyridin-2-ylpiperidine-3-carbonyl]-1,4-diazepan-2-one.

What is the SMILES notation for (6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[(3S)-1-pyridin-2-ylpiperidine-3-carbonyl]-1,4-diazepan-2-one?

The canonical SMILES for (6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[(3S)-1-pyridin-2-ylpiperidine-3-carbonyl]-1,4-diazepan-2-one is COc1cccc(CN2C[C@@H](OCC3CC3)CN(C(=O)[C@H]3CCCN(c4ccccn4)C3)CC2=O)c1.

What is the InChIKey of (6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[(3S)-1-pyridin-2-ylpiperidine-3-carbonyl]-1,4-diazepan-2-one?

The InChIKey is QODSYTBYGNZWQV-UKILVPOCSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-35-24-8-4-6-22(14-24)15-31-17-25(36-20-21-10-11-21)18-32(19-27(31)33)28(34)23-7-5-13-30(16-23)26-9-2-3-12-29-26/h2-4,6,8-9,12,14,21,23,25H,5,7,10-11,13,15-20H2,1H3/t23-,25+/m0/s1.

What are the key properties of (6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[(3S)-1-pyridin-2-ylpiperidine-3-carbonyl]-1,4-diazepan-2-one?

(6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[(3S)-1-pyridin-2-ylpiperidine-3-carbonyl]-1,4-diazepan-2-one has a molecular weight of 492.62 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[(3S)-1-pyridin-2-ylpiperidine-3-carbonyl]-1,4-diazepan-2-one is sourced from PubChem (CID 26139831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).