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

C25H39N3O3 — CID 110070679

IUPACN-cyclopentyl-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
SMILESCC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)NC3CCCC3)c2C1
InChIInChI=1S/C25H39N3O3/c1-19(2)13-15-28-17-22-21(25(30)27-20-9-4-5-10-20)11-8-12-23(22)31-16-7-3-6-14-26-24(29)18-28/h8,11-12,19-20H,3-7,9-10,13-18H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyDETMZRDGNWVXKH-UHFFFAOYSA-N
MW429.61 g/mol
LogP3.89
Rot. Bonds5

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

N-cyclopentyl-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide (PubChem CID 110070679) has the molecular formula C25H39N3O3 and a molecular weight of 429.61 g/mol. Its IUPAC name is N-cyclopentyl-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide.

Molecular Properties

Compound NameN-cyclopentyl-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
PubChem CID110070679
Molecular FormulaC25H39N3O3
Molecular Weight429.61 g/mol
Exact Mass429.30
IUPAC NameN-cyclopentyl-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
SMILESCC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)NC3CCCC3)c2C1
InChIInChI=1S/C25H39N3O3/c1-19(2)13-15-28-17-22-21(25(30)27-20-9-4-5-10-20)11-8-12-23(22)31-16-7-3-6-14-26-24(29)18-28/h8,11-12,19-20H,3-7,9-10,13-18H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyDETMZRDGNWVXKH-UHFFFAOYSA-N
XLogP3.89
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide?
The IUPAC name of N-cyclopentyl-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide (CID 110070679) is N-cyclopentyl-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide.
What is the SMILES notation for N-cyclopentyl-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide?
The canonical SMILES for N-cyclopentyl-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide is CC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)NC3CCCC3)c2C1.
What is the InChIKey of N-cyclopentyl-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide?
The InChIKey is DETMZRDGNWVXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O3/c1-19(2)13-15-28-17-22-21(25(30)27-20-9-4-5-10-20)11-8-12-23(22)31-16-7-3-6-14-26-24(29)18-28/h8,11-12,19-20H,3-7,9-10,13-18H2,1-2H3,(H,26,29)(H,27,30).
What are the key properties of N-cyclopentyl-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide?
N-cyclopentyl-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide has a molecular weight of 429.61 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide is sourced from PubChem (CID 110070679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).