2-acetyl-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

C28H43N5O2 — CID 110067460

IUPAC2-acetyl-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
SMILESCC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)NCCn3nc(C)cc3C)ccc21
InChIInChI=1S/C28H43N5O2/c1-21(2)19-31-14-9-7-6-8-10-15-32(24(5)34)27-12-11-25(18-26(27)20-31)28(35)29-13-16-33-23(4)17-22(3)30-33/h11-12,17-18,21H,6-10,13-16,19-20H2,1-5H3,(H,29,35)
InChIKeyQFPGVSITKWEUNE-UHFFFAOYSA-N
MW481.69 g/mol
LogP4.70
Rot. Bonds6

About 2-acetyl-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

2-acetyl-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 110067460) has the molecular formula C28H43N5O2 and a molecular weight of 481.69 g/mol. Its IUPAC name is 2-acetyl-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

Molecular Properties

Compound Name2-acetyl-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
PubChem CID110067460
Molecular FormulaC28H43N5O2
Molecular Weight481.69 g/mol
Exact Mass481.34
IUPAC Name2-acetyl-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
SMILESCC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)NCCn3nc(C)cc3C)ccc21
InChIInChI=1S/C28H43N5O2/c1-21(2)19-31-14-9-7-6-8-10-15-32(24(5)34)27-12-11-25(18-26(27)20-31)28(35)29-13-16-33-23(4)17-22(3)30-33/h11-12,17-18,21H,6-10,13-16,19-20H2,1-5H3,(H,29,35)
InChIKeyQFPGVSITKWEUNE-UHFFFAOYSA-N
XLogP4.70
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.69
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-acetyl-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide with MolForge

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Related Compounds

2-acetyl-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110067462
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,10-bis(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110070597
4-[[2-acetyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]butanoic acid
CID 155993004
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-[2-(4-chlorophenyl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110067435
2-acetyl-10-(2-methylpropyl)-N-[2-(1,3-thiazol-2-yl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110067441
2-acetyl-N-(3-amino-3-oxopropyl)-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110067494
2-acetyl-N-[(2-methoxyphenyl)methyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110067408
(2S)-2-[[2-acetyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]-4-methylpentanoic acid
CID 155992995
2-acetyl-10-(2-methylpropyl)-N-[(3-piperidin-1-ylphenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110067397
2-acetyl-N-[2-[3-(methanesulfonamido)pyrazol-1-yl]ethyl]-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110067495

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
The IUPAC name of 2-acetyl-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 110067460) is 2-acetyl-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.
What is the SMILES notation for 2-acetyl-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
The canonical SMILES for 2-acetyl-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)NCCn3nc(C)cc3C)ccc21.
What is the InChIKey of 2-acetyl-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
The InChIKey is QFPGVSITKWEUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N5O2/c1-21(2)19-31-14-9-7-6-8-10-15-32(24(5)34)27-12-11-25(18-26(27)20-31)28(35)29-13-16-33-23(4)17-22(3)30-33/h11-12,17-18,21H,6-10,13-16,19-20H2,1-5H3,(H,29,35).
What are the key properties of 2-acetyl-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
2-acetyl-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 481.69 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 110067460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).