11-(3-methylbutyl)-9-oxo-N-[(4-pyridin-3-yloxyphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide

C32H40N4O4 — CID 110066964

IUPAC11-(3-methylbutyl)-9-oxo-N-[(4-pyridin-3-yloxyphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
SMILESCC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)NCc3ccc(Oc4cccnc4)cc3)c2C1
InChIInChI=1S/C32H40N4O4/c1-24(2)15-18-36-22-29-28(9-6-10-30(29)39-19-5-3-4-17-34-31(37)23-36)32(38)35-20-25-11-13-26(14-12-25)40-27-8-7-16-33-21-27/h6-14,16,21,24H,3-5,15,17-20,22-23H2,1-2H3,(H,34,37)(H,35,38)
InChIKeyBGNOIWXDPIPBHA-UHFFFAOYSA-N
MW544.70 g/mol
LogP5.33
Rot. Bonds8

About 11-(3-methylbutyl)-9-oxo-N-[(4-pyridin-3-yloxyphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide

11-(3-methylbutyl)-9-oxo-N-[(4-pyridin-3-yloxyphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide (PubChem CID 110066964) has the molecular formula C32H40N4O4 and a molecular weight of 544.70 g/mol. Its IUPAC name is 11-(3-methylbutyl)-9-oxo-N-[(4-pyridin-3-yloxyphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide.

Molecular Properties

Compound Name11-(3-methylbutyl)-9-oxo-N-[(4-pyridin-3-yloxyphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
PubChem CID110066964
Molecular FormulaC32H40N4O4
Molecular Weight544.70 g/mol
Exact Mass544.30
IUPAC Name11-(3-methylbutyl)-9-oxo-N-[(4-pyridin-3-yloxyphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
SMILESCC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)NCc3ccc(Oc4cccnc4)cc3)c2C1
InChIInChI=1S/C32H40N4O4/c1-24(2)15-18-36-22-29-28(9-6-10-30(29)39-19-5-3-4-17-34-31(37)23-36)32(38)35-20-25-11-13-26(14-12-25)40-27-8-7-16-33-21-27/h6-14,16,21,24H,3-5,15,17-20,22-23H2,1-2H3,(H,34,37)(H,35,38)
InChIKeyBGNOIWXDPIPBHA-UHFFFAOYSA-N
XLogP5.33
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 11-(3-methylbutyl)-9-oxo-N-[(4-pyridin-3-yloxyphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(3-methylbutyl)-9-oxo-N-[(4-pyridin-3-yloxyphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide?
The IUPAC name of 11-(3-methylbutyl)-9-oxo-N-[(4-pyridin-3-yloxyphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide (CID 110066964) is 11-(3-methylbutyl)-9-oxo-N-[(4-pyridin-3-yloxyphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide.
What is the SMILES notation for 11-(3-methylbutyl)-9-oxo-N-[(4-pyridin-3-yloxyphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide?
The canonical SMILES for 11-(3-methylbutyl)-9-oxo-N-[(4-pyridin-3-yloxyphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide is CC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)NCc3ccc(Oc4cccnc4)cc3)c2C1.
What is the InChIKey of 11-(3-methylbutyl)-9-oxo-N-[(4-pyridin-3-yloxyphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide?
The InChIKey is BGNOIWXDPIPBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O4/c1-24(2)15-18-36-22-29-28(9-6-10-30(29)39-19-5-3-4-17-34-31(37)23-36)32(38)35-20-25-11-13-26(14-12-25)40-27-8-7-16-33-21-27/h6-14,16,21,24H,3-5,15,17-20,22-23H2,1-2H3,(H,34,37)(H,35,38).
What are the key properties of 11-(3-methylbutyl)-9-oxo-N-[(4-pyridin-3-yloxyphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide?
11-(3-methylbutyl)-9-oxo-N-[(4-pyridin-3-yloxyphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide has a molecular weight of 544.70 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-methylbutyl)-9-oxo-N-[(4-pyridin-3-yloxyphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide is sourced from PubChem (CID 110066964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).