2-acetyl-N-(2,3-dihydroxypropyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

C25H39N3O5 — CID 110070528

IUPAC2-acetyl-N-(2,3-dihydroxypropyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
SMILESCC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)NCC(O)CO)ccc21
InChIInChI=1S/C25H39N3O5/c1-19(30)28-12-6-4-2-3-5-11-27(22-9-13-33-14-10-22)17-21-15-20(7-8-24(21)28)25(32)26-16-23(31)18-29/h7-8,15,22-23,29,31H,2-6,9-14,16-18H2,1H3,(H,26,32)
InChIKeyXFFDMRDPDMCKDH-UHFFFAOYSA-N
MW461.60 g/mol
LogP2.07
Rot. Bonds5

About 2-acetyl-N-(2,3-dihydroxypropyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

2-acetyl-N-(2,3-dihydroxypropyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 110070528) has the molecular formula C25H39N3O5 and a molecular weight of 461.60 g/mol. Its IUPAC name is 2-acetyl-N-(2,3-dihydroxypropyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

Molecular Properties

Compound Name2-acetyl-N-(2,3-dihydroxypropyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
PubChem CID110070528
Molecular FormulaC25H39N3O5
Molecular Weight461.60 g/mol
Exact Mass461.29
IUPAC Name2-acetyl-N-(2,3-dihydroxypropyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
SMILESCC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)NCC(O)CO)ccc21
InChIInChI=1S/C25H39N3O5/c1-19(30)28-12-6-4-2-3-5-11-27(22-9-13-33-14-10-22)17-21-15-20(7-8-24(21)28)25(32)26-16-23(31)18-29/h7-8,15,22-23,29,31H,2-6,9-14,16-18H2,1H3,(H,26,32)
InChIKeyXFFDMRDPDMCKDH-UHFFFAOYSA-N
XLogP2.07
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-acetyl-N-(2,3-dihydroxypropyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-acetyl-N-(2-methylpropyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110070522
2-acetyl-N-(2-hydroxyethyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 133074112
2-acetyl-N-(cyclopropylmethyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 133073921
2-acetyl-N-[2-(4-fluorophenyl)ethyl]-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 133073960
2-acetyl-10-(oxan-4-yl)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 133074171
2-acetyl-N-[2-(1H-indol-3-yl)ethyl]-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110066850
1-[14-(2-benzylpiperidine-1-carbonyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
CID 110070524
2-acetyl-N,10-bis(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110070597
2-acetyl-N-(oxan-4-yl)-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110070569
2-acetyl-N-(cyclopropylmethyl)-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110067422
2-acetyl-N-(3-amino-3-oxopropyl)-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110067454
2-acetyl-10-(3-methylbutyl)-N-[2-(1-methylpiperidin-3-yl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 133072757

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-(2,3-dihydroxypropyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
The IUPAC name of 2-acetyl-N-(2,3-dihydroxypropyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 110070528) is 2-acetyl-N-(2,3-dihydroxypropyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.
What is the SMILES notation for 2-acetyl-N-(2,3-dihydroxypropyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
The canonical SMILES for 2-acetyl-N-(2,3-dihydroxypropyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)NCC(O)CO)ccc21.
What is the InChIKey of 2-acetyl-N-(2,3-dihydroxypropyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
The InChIKey is XFFDMRDPDMCKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O5/c1-19(30)28-12-6-4-2-3-5-11-27(22-9-13-33-14-10-22)17-21-15-20(7-8-24(21)28)25(32)26-16-23(31)18-29/h7-8,15,22-23,29,31H,2-6,9-14,16-18H2,1H3,(H,26,32).
What are the key properties of 2-acetyl-N-(2,3-dihydroxypropyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
2-acetyl-N-(2,3-dihydroxypropyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 461.60 g/mol, XLogP of 2.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-N-(2,3-dihydroxypropyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 110070528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).