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

C25H44N4O5 — CID 155998215

IUPAC1-[(11R,12R,13R)-12,13-dihydroxy-6-[[2-(methylamino)-3-pyridinyl]methyl]-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
SMILESCNc1ncccc1CN1CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)CN(C(C)=O)CC1
InChIInChI=1S/C25H44N4O5/c1-19(2)9-15-34-23-17-29(20(3)30)13-12-28(16-21-8-7-10-27-25(21)26-4)11-5-6-14-33-18-22(31)24(23)32/h7-8,10,19,22-24,31-32H,5-6,9,11-18H2,1-4H3,(H,26,27)/t22-,23-,24-/m1/s1
InChIKeyKZRZWMWCIBNNSF-WXFUMESZSA-N
MW480.65 g/mol
LogP1.74
Rot. Bonds7

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

1-[(11R,12R,13R)-12,13-dihydroxy-6-[[2-(methylamino)-3-pyridinyl]methyl]-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone (PubChem CID 155998215) has the molecular formula C25H44N4O5 and a molecular weight of 480.65 g/mol. Its IUPAC name is 1-[(11R,12R,13R)-12,13-dihydroxy-6-[[2-(methylamino)-3-pyridinyl]methyl]-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone.

Molecular Properties

Compound Name1-[(11R,12R,13R)-12,13-dihydroxy-6-[[2-(methylamino)-3-pyridinyl]methyl]-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
PubChem CID155998215
Molecular FormulaC25H44N4O5
Molecular Weight480.65 g/mol
Exact Mass480.33
IUPAC Name1-[(11R,12R,13R)-12,13-dihydroxy-6-[[2-(methylamino)-3-pyridinyl]methyl]-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
SMILESCNc1ncccc1CN1CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)CN(C(C)=O)CC1
InChIInChI=1S/C25H44N4O5/c1-19(2)9-15-34-23-17-29(20(3)30)13-12-28(16-21-8-7-10-27-25(21)26-4)11-5-6-14-33-18-22(31)24(23)32/h7-8,10,19,22-24,31-32H,5-6,9,11-18H2,1-4H3,(H,26,27)/t22-,23-,24-/m1/s1
InChIKeyKZRZWMWCIBNNSF-WXFUMESZSA-N
XLogP1.74
TPSA107.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.65
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[(11R,12R,13R)-12,13-dihydroxy-6-[[2-(methylamino)-3-pyridinyl]methyl]-11-(3-methylbutoxy)-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-6-[[2-(methylamino)-3-pyridinyl]methyl]-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone?
The IUPAC name of 1-[(11R,12R,13R)-12,13-dihydroxy-6-[[2-(methylamino)-3-pyridinyl]methyl]-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone (CID 155998215) is 1-[(11R,12R,13R)-12,13-dihydroxy-6-[[2-(methylamino)-3-pyridinyl]methyl]-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone.
What is the SMILES notation for 1-[(11R,12R,13R)-12,13-dihydroxy-6-[[2-(methylamino)-3-pyridinyl]methyl]-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone?
The canonical SMILES for 1-[(11R,12R,13R)-12,13-dihydroxy-6-[[2-(methylamino)-3-pyridinyl]methyl]-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone is CNc1ncccc1CN1CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)CN(C(C)=O)CC1.
What is the InChIKey of 1-[(11R,12R,13R)-12,13-dihydroxy-6-[[2-(methylamino)-3-pyridinyl]methyl]-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone?
The InChIKey is KZRZWMWCIBNNSF-WXFUMESZSA-N. The full InChI is InChI=1S/C25H44N4O5/c1-19(2)9-15-34-23-17-29(20(3)30)13-12-28(16-21-8-7-10-27-25(21)26-4)11-5-6-14-33-18-22(31)24(23)32/h7-8,10,19,22-24,31-32H,5-6,9,11-18H2,1-4H3,(H,26,27)/t22-,23-,24-/m1/s1.
What are the key properties of 1-[(11R,12R,13R)-12,13-dihydroxy-6-[[2-(methylamino)-3-pyridinyl]methyl]-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone?
1-[(11R,12R,13R)-12,13-dihydroxy-6-[[2-(methylamino)-3-pyridinyl]methyl]-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone has a molecular weight of 480.65 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(11R,12R,13R)-12,13-dihydroxy-6-[[2-(methylamino)-3-pyridinyl]methyl]-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone is sourced from PubChem (CID 155998215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).