(10R,11S)-3-benzyl-10,11-dihydroxy-14-(6-methoxypyridine-3-carbonyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one

C29H39N3O6 — CID 155993169

About (10R,11S)-3-benzyl-10,11-dihydroxy-14-(6-methoxypyridine-3-carbonyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one

(10R,11S)-3-benzyl-10,11-dihydroxy-14-(6-methoxypyridine-3-carbonyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one (PubChem CID 155993169) has the molecular formula C29H39N3O6 and a molecular weight of 525.65 g/mol. Its IUPAC name is (10R,11S)-3-benzyl-10,11-dihydroxy-14-(6-methoxypyridine-3-carbonyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one.

Molecular Properties

• Compound Name: (10R,11S)-3-benzyl-10,11-dihydroxy-14-(6-methoxypyridine-3-carbonyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
• PubChem CID: 155993169
• Molecular Formula: C29H39N3O6
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.28
• IUPAC Name: (10R,11S)-3-benzyl-10,11-dihydroxy-14-(6-methoxypyridine-3-carbonyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
• SMILES: COc1ccc(C(=O)N2CCCCC3(CCN(Cc4ccccc4)CC3)C(=O)OC[C@@H](O)[C@@H](O)CC2)cn1
• InChI: InChI=1S/C29H39N3O6/c1-37-26-10-9-23(19-30-26)27(35)32-15-6-5-12-29(28(36)38-21-25(34)24(33)11-16-32)13-17-31(18-14-29)20-22-7-3-2-4-8-22/h2-4,7-10,19,24-25,33-34H,5-6,11-18,20-21H2,1H3/t24-,25+/m0/s1
• InChIKey: ZGBDCRCWSWILCN-LOSJGSFVSA-N
• XLogP: 2.65
• TPSA: 112.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (10R,11S)-3-benzyl-10,11-dihydroxy-14-(6-methoxypyridine-3-carbonyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?

The IUPAC name of (10R,11S)-3-benzyl-10,11-dihydroxy-14-(6-methoxypyridine-3-carbonyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one (CID 155993169) is (10R,11S)-3-benzyl-10,11-dihydroxy-14-(6-methoxypyridine-3-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-(6-methoxypyridine-3-carbonyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?

The canonical SMILES for (10R,11S)-3-benzyl-10,11-dihydroxy-14-(6-methoxypyridine-3-carbonyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one is COc1ccc(C(=O)N2CCCCC3(CCN(Cc4ccccc4)CC3)C(=O)OC[C@@H](O)[C@@H](O)CC2)cn1.

What is the InChIKey of (10R,11S)-3-benzyl-10,11-dihydroxy-14-(6-methoxypyridine-3-carbonyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?

The InChIKey is ZGBDCRCWSWILCN-LOSJGSFVSA-N. The full InChI is InChI=1S/C29H39N3O6/c1-37-26-10-9-23(19-30-26)27(35)32-15-6-5-12-29(28(36)38-21-25(34)24(33)11-16-32)13-17-31(18-14-29)20-22-7-3-2-4-8-22/h2-4,7-10,19,24-25,33-34H,5-6,11-18,20-21H2,1H3/t24-,25+/m0/s1.

What are the key properties of (10R,11S)-3-benzyl-10,11-dihydroxy-14-(6-methoxypyridine-3-carbonyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?

(10R,11S)-3-benzyl-10,11-dihydroxy-14-(6-methoxypyridine-3-carbonyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one has a molecular weight of 525.65 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,11S)-3-benzyl-10,11-dihydroxy-14-(6-methoxypyridine-3-carbonyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one is sourced from PubChem (CID 155993169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).