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

C24H37N3O4 — CID 133074112

IUPAC2-acetyl-N-(2-hydroxyethyl)-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)NCCO)ccc21
InChIInChI=1S/C24H37N3O4/c1-19(29)27-13-6-4-2-3-5-12-26(22-9-15-31-16-10-22)18-21-17-20(7-8-23(21)27)24(30)25-11-14-28/h7-8,17,22,28H,2-6,9-16,18H2,1H3,(H,25,30)
InChIKeyFZDHLBMEGZYNJU-UHFFFAOYSA-N
MW431.58 g/mol
LogP2.71
Rot. Bonds4

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

2-acetyl-N-(2-hydroxyethyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 133074112) has the molecular formula C24H37N3O4 and a molecular weight of 431.58 g/mol. Its IUPAC name is 2-acetyl-N-(2-hydroxyethyl)-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-hydroxyethyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
PubChem CID133074112
Molecular FormulaC24H37N3O4
Molecular Weight431.58 g/mol
Exact Mass431.28
IUPAC Name2-acetyl-N-(2-hydroxyethyl)-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)NCCO)ccc21
InChIInChI=1S/C24H37N3O4/c1-19(29)27-13-6-4-2-3-5-12-26(22-9-15-31-16-10-22)18-21-17-20(7-8-23(21)27)24(30)25-11-14-28/h7-8,17,22,28H,2-6,9-16,18H2,1H3,(H,25,30)
InChIKeyFZDHLBMEGZYNJU-UHFFFAOYSA-N
XLogP2.71
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-(cyclopropylmethyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 133073921
2-acetyl-N-(2,3-dihydroxypropyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110070528
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-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
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
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-(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,10-bis(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110070597
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-N-(cyclopropylmethyl)-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110067422
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-hydroxyethyl)-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-hydroxyethyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 133074112) is 2-acetyl-N-(2-hydroxyethyl)-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-hydroxyethyl)-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-hydroxyethyl)-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)NCCO)ccc21.
What is the InChIKey of 2-acetyl-N-(2-hydroxyethyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
The InChIKey is FZDHLBMEGZYNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O4/c1-19(29)27-13-6-4-2-3-5-12-26(22-9-15-31-16-10-22)18-21-17-20(7-8-23(21)27)24(30)25-11-14-28/h7-8,17,22,28H,2-6,9-16,18H2,1H3,(H,25,30).
What are the key properties of 2-acetyl-N-(2-hydroxyethyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
2-acetyl-N-(2-hydroxyethyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 431.58 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-N-(2-hydroxyethyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 133074112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).