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

C32H52N4O3 — CID 110063218

IUPACN-[2-(1-cyclopentylpiperidin-2-yl)ethyl]-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)NCCC3CCCCN3C3CCCC3)c2C1
InChIInChI=1S/C32H52N4O3/c1-25(2)17-21-35-23-29-28(14-10-15-30(29)39-22-9-3-7-18-33-31(37)24-35)32(38)34-19-16-27-13-6-8-20-36(27)26-11-4-5-12-26/h10,14-15,25-27H,3-9,11-13,16-24H2,1-2H3,(H,33,37)(H,34,38)
InChIKeySBXHTGPSKPKWFQ-UHFFFAOYSA-N
MW540.79 g/mol
LogP5.13
Rot. Bonds8

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

N-[2-(1-cyclopentylpiperidin-2-yl)ethyl]-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide (PubChem CID 110063218) has the molecular formula C32H52N4O3 and a molecular weight of 540.79 g/mol. Its IUPAC name is N-[2-(1-cyclopentylpiperidin-2-yl)ethyl]-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-[2-(1-cyclopentylpiperidin-2-yl)ethyl]-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
PubChem CID110063218
Molecular FormulaC32H52N4O3
Molecular Weight540.79 g/mol
Exact Mass540.40
IUPAC NameN-[2-(1-cyclopentylpiperidin-2-yl)ethyl]-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)NCCC3CCCCN3C3CCCC3)c2C1
InChIInChI=1S/C32H52N4O3/c1-25(2)17-21-35-23-29-28(14-10-15-30(29)39-22-9-3-7-18-33-31(37)24-35)32(38)34-19-16-27-13-6-8-20-36(27)26-11-4-5-12-26/h10,14-15,25-27H,3-9,11-13,16-24H2,1-2H3,(H,33,37)(H,34,38)
InChIKeySBXHTGPSKPKWFQ-UHFFFAOYSA-N
XLogP5.13
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.79
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

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Tetrahydroisoquinoline-based macrocyclic inhibitor 23
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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-cyclopentylpiperidin-2-yl)ethyl]-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-[2-(1-cyclopentylpiperidin-2-yl)ethyl]-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide (CID 110063218) is N-[2-(1-cyclopentylpiperidin-2-yl)ethyl]-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-[2-(1-cyclopentylpiperidin-2-yl)ethyl]-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-[2-(1-cyclopentylpiperidin-2-yl)ethyl]-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)NCCC3CCCCN3C3CCCC3)c2C1.
What is the InChIKey of N-[2-(1-cyclopentylpiperidin-2-yl)ethyl]-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide?
The InChIKey is SBXHTGPSKPKWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52N4O3/c1-25(2)17-21-35-23-29-28(14-10-15-30(29)39-22-9-3-7-18-33-31(37)24-35)32(38)34-19-16-27-13-6-8-20-36(27)26-11-4-5-12-26/h10,14-15,25-27H,3-9,11-13,16-24H2,1-2H3,(H,33,37)(H,34,38).
What are the key properties of N-[2-(1-cyclopentylpiperidin-2-yl)ethyl]-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide?
N-[2-(1-cyclopentylpiperidin-2-yl)ethyl]-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 540.79 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-cyclopentylpiperidin-2-yl)ethyl]-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 110063218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).