1-[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(6-methylpyridine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone

C25H41N3O6 — CID 155998180

IUPAC1-[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(6-methylpyridine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cccc(C)n2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1
InChIInChI=1S/C25H41N3O6/c1-18(2)10-15-34-23-16-28(20(4)29)13-12-27(25(32)21-9-7-8-19(3)26-21)11-5-6-14-33-17-22(30)24(23)31/h7-9,18,22-24,30-31H,5-6,10-17H2,1-4H3/t22-,23-,24-/m1/s1
InChIKeyTZRCRRWWALRFSH-WXFUMESZSA-N
MW479.62 g/mol
LogP1.64
Rot. Bonds5

About 1-[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(6-methylpyridine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone

1-[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(6-methylpyridine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone (PubChem CID 155998180) has the molecular formula C25H41N3O6 and a molecular weight of 479.62 g/mol. Its IUPAC name is 1-[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(6-methylpyridine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone.

Molecular Properties

Compound Name1-[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(6-methylpyridine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
PubChem CID155998180
Molecular FormulaC25H41N3O6
Molecular Weight479.62 g/mol
Exact Mass479.30
IUPAC Name1-[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(6-methylpyridine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cccc(C)n2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1
InChIInChI=1S/C25H41N3O6/c1-18(2)10-15-34-23-16-28(20(4)29)13-12-27(25(32)21-9-7-8-19(3)26-21)11-5-6-14-33-17-22(30)24(23)31/h7-9,18,22-24,30-31H,5-6,10-17H2,1-4H3/t22-,23-,24-/m1/s1
InChIKeyTZRCRRWWALRFSH-WXFUMESZSA-N
XLogP1.64
TPSA112.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(6-methylpyridine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(6-methylpyridine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone?
The IUPAC name of 1-[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(6-methylpyridine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone (CID 155998180) is 1-[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(6-methylpyridine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone.
What is the SMILES notation for 1-[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(6-methylpyridine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone?
The canonical SMILES for 1-[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(6-methylpyridine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone is CC(=O)N1CCN(C(=O)c2cccc(C)n2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1.
What is the InChIKey of 1-[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(6-methylpyridine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone?
The InChIKey is TZRCRRWWALRFSH-WXFUMESZSA-N. The full InChI is InChI=1S/C25H41N3O6/c1-18(2)10-15-34-23-16-28(20(4)29)13-12-27(25(32)21-9-7-8-19(3)26-21)11-5-6-14-33-17-22(30)24(23)31/h7-9,18,22-24,30-31H,5-6,10-17H2,1-4H3/t22-,23-,24-/m1/s1.
What are the key properties of 1-[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(6-methylpyridine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone?
1-[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(6-methylpyridine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone has a molecular weight of 479.62 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(6-methylpyridine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone is sourced from PubChem (CID 155998180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).