(10R,11S)-10,11-dihydroxy-14-(1H-indole-6-carbonyl)-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one

C30H38N4O5 — CID 155993100

About (10R,11S)-10,11-dihydroxy-14-(1H-indole-6-carbonyl)-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one

(10R,11S)-10,11-dihydroxy-14-(1H-indole-6-carbonyl)-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one (PubChem CID 155993100) has the molecular formula C30H38N4O5 and a molecular weight of 534.66 g/mol. Its IUPAC name is (10R,11S)-10,11-dihydroxy-14-(1H-indole-6-carbonyl)-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one.

Molecular Properties

• Compound Name: (10R,11S)-10,11-dihydroxy-14-(1H-indole-6-carbonyl)-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
• PubChem CID: 155993100
• Molecular Formula: C30H38N4O5
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.28
• IUPAC Name: (10R,11S)-10,11-dihydroxy-14-(1H-indole-6-carbonyl)-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
• SMILES: O=C(c1ccc2cc[nH]c2c1)N1CCCCC2(CCN(Cc3ccccn3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1
• InChI: InChI=1S/C30H38N4O5/c35-26-9-16-34(28(37)23-7-6-22-8-14-32-25(22)19-23)15-4-2-10-30(29(38)39-21-27(26)36)11-17-33(18-12-30)20-24-5-1-3-13-31-24/h1,3,5-8,13-14,19,26-27,32,35-36H,2,4,9-12,15-18,20-21H2/t26-,27+/m0/s1
• InChIKey: XUTYVZPAEPFGFP-RRPNLBNLSA-N
• XLogP: 3.13
• TPSA: 118.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (10R,11S)-10,11-dihydroxy-14-(1H-indole-6-carbonyl)-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?

The IUPAC name of (10R,11S)-10,11-dihydroxy-14-(1H-indole-6-carbonyl)-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one (CID 155993100) is (10R,11S)-10,11-dihydroxy-14-(1H-indole-6-carbonyl)-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one.

What is the SMILES notation for (10R,11S)-10,11-dihydroxy-14-(1H-indole-6-carbonyl)-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?

The canonical SMILES for (10R,11S)-10,11-dihydroxy-14-(1H-indole-6-carbonyl)-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one is O=C(c1ccc2cc[nH]c2c1)N1CCCCC2(CCN(Cc3ccccn3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1.

What is the InChIKey of (10R,11S)-10,11-dihydroxy-14-(1H-indole-6-carbonyl)-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?

The InChIKey is XUTYVZPAEPFGFP-RRPNLBNLSA-N. The full InChI is InChI=1S/C30H38N4O5/c35-26-9-16-34(28(37)23-7-6-22-8-14-32-25(22)19-23)15-4-2-10-30(29(38)39-21-27(26)36)11-17-33(18-12-30)20-24-5-1-3-13-31-24/h1,3,5-8,13-14,19,26-27,32,35-36H,2,4,9-12,15-18,20-21H2/t26-,27+/m0/s1.

What are the key properties of (10R,11S)-10,11-dihydroxy-14-(1H-indole-6-carbonyl)-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?

(10R,11S)-10,11-dihydroxy-14-(1H-indole-6-carbonyl)-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one has a molecular weight of 534.66 g/mol, XLogP of 3.13, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,11S)-10,11-dihydroxy-14-(1H-indole-6-carbonyl)-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one is sourced from PubChem (CID 155993100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).