(10R,11S)-3-benzyl-10,11-dihydroxy-14-(2-oxo-1H-pyridine-4-carbonyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one

C28H37N3O6 — CID 171688509

About (10R,11S)-3-benzyl-10,11-dihydroxy-14-(2-oxo-1H-pyridine-4-carbonyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one

(10R,11S)-3-benzyl-10,11-dihydroxy-14-(2-oxo-1H-pyridine-4-carbonyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one (PubChem CID 171688509) has the molecular formula C28H37N3O6 and a molecular weight of 511.62 g/mol. Its IUPAC name is (10R,11S)-3-benzyl-10,11-dihydroxy-14-(2-oxo-1H-pyridine-4-carbonyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one.

Molecular Properties

• Compound Name: (10R,11S)-3-benzyl-10,11-dihydroxy-14-(2-oxo-1H-pyridine-4-carbonyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
• PubChem CID: 171688509
• Molecular Formula: C28H37N3O6
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.27
• IUPAC Name: (10R,11S)-3-benzyl-10,11-dihydroxy-14-(2-oxo-1H-pyridine-4-carbonyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
• SMILES: O=C(c1cc[nH]c(=O)c1)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1
• InChI: InChI=1S/C28H37N3O6/c32-23-9-15-31(26(35)22-8-13-29-25(34)18-22)14-5-4-10-28(27(36)37-20-24(23)33)11-16-30(17-12-28)19-21-6-2-1-3-7-21/h1-3,6-8,13,18,23-24,32-33H,4-5,9-12,14-17,19-20H2,(H,29,34)/t23-,24+/m0/s1
• InChIKey: MNEZQNNGAXQASL-BJKOFHAPSA-N
• XLogP: 1.94
• TPSA: 123.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (10R,11S)-3-benzyl-10,11-dihydroxy-14-(2-oxo-1H-pyridine-4-carbonyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?

The IUPAC name of (10R,11S)-3-benzyl-10,11-dihydroxy-14-(2-oxo-1H-pyridine-4-carbonyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one (CID 171688509) is (10R,11S)-3-benzyl-10,11-dihydroxy-14-(2-oxo-1H-pyridine-4-carbonyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one.

What is the SMILES notation for (10R,11S)-3-benzyl-10,11-dihydroxy-14-(2-oxo-1H-pyridine-4-carbonyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?

The canonical SMILES for (10R,11S)-3-benzyl-10,11-dihydroxy-14-(2-oxo-1H-pyridine-4-carbonyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one is O=C(c1cc[nH]c(=O)c1)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1.

What is the InChIKey of (10R,11S)-3-benzyl-10,11-dihydroxy-14-(2-oxo-1H-pyridine-4-carbonyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?

The InChIKey is MNEZQNNGAXQASL-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H37N3O6/c32-23-9-15-31(26(35)22-8-13-29-25(34)18-22)14-5-4-10-28(27(36)37-20-24(23)33)11-16-30(17-12-28)19-21-6-2-1-3-7-21/h1-3,6-8,13,18,23-24,32-33H,4-5,9-12,14-17,19-20H2,(H,29,34)/t23-,24+/m0/s1.

What are the key properties of (10R,11S)-3-benzyl-10,11-dihydroxy-14-(2-oxo-1H-pyridine-4-carbonyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?

(10R,11S)-3-benzyl-10,11-dihydroxy-14-(2-oxo-1H-pyridine-4-carbonyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one has a molecular weight of 511.62 g/mol, XLogP of 1.94, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,11S)-3-benzyl-10,11-dihydroxy-14-(2-oxo-1H-pyridine-4-carbonyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one is sourced from PubChem (CID 171688509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).