1-[12,13-dihydroxy-6-(1H-imidazol-5-ylmethyl)-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone

C22H40N4O5 — CID 172640797

IUPAC1-[12,13-dihydroxy-6-(1H-imidazol-5-ylmethyl)-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
SMILESCC(=O)N1CCN(Cc2cnc[nH]2)CCCCOCC(O)C(O)C(OCCC(C)C)C1
InChIInChI=1S/C22H40N4O5/c1-17(2)6-11-31-21-14-26(18(3)27)9-8-25(13-19-12-23-16-24-19)7-4-5-10-30-15-20(28)22(21)29/h12,16-17,20-22,28-29H,4-11,13-15H2,1-3H3,(H,23,24)
InChIKeyRVXYTKWLVLVDGG-UHFFFAOYSA-N
MW440.59 g/mol
LogP1.02
Rot. Bonds6

About 1-[12,13-dihydroxy-6-(1H-imidazol-5-ylmethyl)-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone

1-[12,13-dihydroxy-6-(1H-imidazol-5-ylmethyl)-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone (PubChem CID 172640797) has the molecular formula C22H40N4O5 and a molecular weight of 440.59 g/mol. Its IUPAC name is 1-[12,13-dihydroxy-6-(1H-imidazol-5-ylmethyl)-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone.

Molecular Properties

Compound Name1-[12,13-dihydroxy-6-(1H-imidazol-5-ylmethyl)-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
PubChem CID172640797
Molecular FormulaC22H40N4O5
Molecular Weight440.59 g/mol
Exact Mass440.30
IUPAC Name1-[12,13-dihydroxy-6-(1H-imidazol-5-ylmethyl)-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
SMILESCC(=O)N1CCN(Cc2cnc[nH]2)CCCCOCC(O)C(O)C(OCCC(C)C)C1
InChIInChI=1S/C22H40N4O5/c1-17(2)6-11-31-21-14-26(18(3)27)9-8-25(13-19-12-23-16-24-19)7-4-5-10-30-15-20(28)22(21)29/h12,16-17,20-22,28-29H,4-11,13-15H2,1-3H3,(H,23,24)
InChIKeyRVXYTKWLVLVDGG-UHFFFAOYSA-N
XLogP1.02
TPSA111.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[12,13-dihydroxy-6-(1H-imidazol-5-ylmethyl)-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone?
The IUPAC name of 1-[12,13-dihydroxy-6-(1H-imidazol-5-ylmethyl)-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone (CID 172640797) is 1-[12,13-dihydroxy-6-(1H-imidazol-5-ylmethyl)-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone.
What is the SMILES notation for 1-[12,13-dihydroxy-6-(1H-imidazol-5-ylmethyl)-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone?
The canonical SMILES for 1-[12,13-dihydroxy-6-(1H-imidazol-5-ylmethyl)-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone is CC(=O)N1CCN(Cc2cnc[nH]2)CCCCOCC(O)C(O)C(OCCC(C)C)C1.
What is the InChIKey of 1-[12,13-dihydroxy-6-(1H-imidazol-5-ylmethyl)-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone?
The InChIKey is RVXYTKWLVLVDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O5/c1-17(2)6-11-31-21-14-26(18(3)27)9-8-25(13-19-12-23-16-24-19)7-4-5-10-30-15-20(28)22(21)29/h12,16-17,20-22,28-29H,4-11,13-15H2,1-3H3,(H,23,24).
What are the key properties of 1-[12,13-dihydroxy-6-(1H-imidazol-5-ylmethyl)-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone?
1-[12,13-dihydroxy-6-(1H-imidazol-5-ylmethyl)-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone has a molecular weight of 440.59 g/mol, XLogP of 1.02, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[12,13-dihydroxy-6-(1H-imidazol-5-ylmethyl)-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone is sourced from PubChem (CID 172640797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).