(10R,11S)-10,11-dihydroxy-14-(2-methoxypyridine-4-carbonyl)-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one

C28H38N4O6 — CID 110071347

IUPAC(10R,11S)-10,11-dihydroxy-14-(2-methoxypyridine-4-carbonyl)-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
SMILESCOc1cc(C(=O)N2CCCCC3(CCN(Cc4ccncc4)CC3)C(=O)OC[C@@H](O)[C@@H](O)CC2)ccn1
InChIInChI=1S/C28H38N4O6/c1-37-25-18-22(6-13-30-25)26(35)32-14-3-2-8-28(27(36)38-20-24(34)23(33)7-15-32)9-16-31(17-10-28)19-21-4-11-29-12-5-21/h4-6,11-13,18,23-24,33-34H,2-3,7-10,14-17,19-20H2,1H3/t23-,24+/m0/s1
InChIKeySFAQHCIWBNUOEL-BJKOFHAPSA-N
MW526.63 g/mol
LogP2.05
Rot. Bonds4

About (10R,11S)-10,11-dihydroxy-14-(2-methoxypyridine-4-carbonyl)-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one

(10R,11S)-10,11-dihydroxy-14-(2-methoxypyridine-4-carbonyl)-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one (PubChem CID 110071347) has the molecular formula C28H38N4O6 and a molecular weight of 526.63 g/mol. Its IUPAC name is (10R,11S)-10,11-dihydroxy-14-(2-methoxypyridine-4-carbonyl)-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one.

Molecular Properties

Compound Name(10R,11S)-10,11-dihydroxy-14-(2-methoxypyridine-4-carbonyl)-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
PubChem CID110071347
Molecular FormulaC28H38N4O6
Molecular Weight526.63 g/mol
Exact Mass526.28
IUPAC Name(10R,11S)-10,11-dihydroxy-14-(2-methoxypyridine-4-carbonyl)-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
SMILESCOc1cc(C(=O)N2CCCCC3(CCN(Cc4ccncc4)CC3)C(=O)OC[C@@H](O)[C@@H](O)CC2)ccn1
InChIInChI=1S/C28H38N4O6/c1-37-25-18-22(6-13-30-25)26(35)32-14-3-2-8-28(27(36)38-20-24(34)23(33)7-15-32)9-16-31(17-10-28)19-21-4-11-29-12-5-21/h4-6,11-13,18,23-24,33-34H,2-3,7-10,14-17,19-20H2,1H3/t23-,24+/m0/s1
InChIKeySFAQHCIWBNUOEL-BJKOFHAPSA-N
XLogP2.05
TPSA125.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.63
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (10R,11S)-10,11-dihydroxy-14-(2-methoxypyridine-4-carbonyl)-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one with MolForge

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Related Compounds

(10R,11S)-3-benzyl-10,11-dihydroxy-14-(6-methoxypyridine-3-carbonyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
CID 155993169
(10R,11S)-10,11-dihydroxy-14-(2-methoxyacetyl)-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
CID 110071325
(10R,11S)-10,11-dihydroxy-14-(pyridine-4-carbonyl)-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
CID 155993094
(10R,11S)-14-[2-(3-chlorophenoxy)acetyl]-10,11-dihydroxy-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
CID 110071339
(10R,11S)-3-benzyl-10,11-dihydroxy-14-(3-methylpyridine-4-carbonyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
CID 155993599
(10R,11S)-3-benzyl-14-(4-fluorobenzoyl)-10,11-dihydroxy-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
CID 155993116
(10R,11S)-14-(2-aminopyridine-3-carbonyl)-3-benzyl-10,11-dihydroxy-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
CID 155993183
(10R,11S)-10,11-dihydroxy-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one;trihydrochloride
CID 171687673
(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
(10R,11S)-3-benzyl-10,11-dihydroxy-14-(2-imidazol-1-ylacetyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
CID 155993178
(10R,11S)-3-benzyl-14-[3-(dimethylamino)propanoyl]-10,11-dihydroxy-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
CID 155993125
(10R,11S)-14-(2-fluorobenzoyl)-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
CID 155993075

Frequently Asked Questions

What is the IUPAC name of (10R,11S)-10,11-dihydroxy-14-(2-methoxypyridine-4-carbonyl)-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?
The IUPAC name of (10R,11S)-10,11-dihydroxy-14-(2-methoxypyridine-4-carbonyl)-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one (CID 110071347) is (10R,11S)-10,11-dihydroxy-14-(2-methoxypyridine-4-carbonyl)-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one.
What is the SMILES notation for (10R,11S)-10,11-dihydroxy-14-(2-methoxypyridine-4-carbonyl)-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?
The canonical SMILES for (10R,11S)-10,11-dihydroxy-14-(2-methoxypyridine-4-carbonyl)-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one is COc1cc(C(=O)N2CCCCC3(CCN(Cc4ccncc4)CC3)C(=O)OC[C@@H](O)[C@@H](O)CC2)ccn1.
What is the InChIKey of (10R,11S)-10,11-dihydroxy-14-(2-methoxypyridine-4-carbonyl)-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?
The InChIKey is SFAQHCIWBNUOEL-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H38N4O6/c1-37-25-18-22(6-13-30-25)26(35)32-14-3-2-8-28(27(36)38-20-24(34)23(33)7-15-32)9-16-31(17-10-28)19-21-4-11-29-12-5-21/h4-6,11-13,18,23-24,33-34H,2-3,7-10,14-17,19-20H2,1H3/t23-,24+/m0/s1.
What are the key properties of (10R,11S)-10,11-dihydroxy-14-(2-methoxypyridine-4-carbonyl)-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?
(10R,11S)-10,11-dihydroxy-14-(2-methoxypyridine-4-carbonyl)-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one has a molecular weight of 526.63 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,11S)-10,11-dihydroxy-14-(2-methoxypyridine-4-carbonyl)-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one is sourced from PubChem (CID 110071347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).