1-[14-isoquinolin-4-yl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone

C29H37N3O — CID 133074090

IUPAC1-[14-isoquinolin-4-yl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
SMILESCC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(-c3cncc4ccccc34)ccc21
InChIInChI=1S/C29H37N3O/c1-22(2)20-31-15-9-5-4-6-10-16-32(23(3)33)29-14-13-24(17-26(29)21-31)28-19-30-18-25-11-7-8-12-27(25)28/h7-8,11-14,17-19,22H,4-6,9-10,15-16,20-21H2,1-3H3
InChIKeyUQJYRTRDSYCINW-UHFFFAOYSA-N
MW443.64 g/mol
LogP6.68
Rot. Bonds3

About 1-[14-isoquinolin-4-yl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone

1-[14-isoquinolin-4-yl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone (PubChem CID 133074090) has the molecular formula C29H37N3O and a molecular weight of 443.64 g/mol. Its IUPAC name is 1-[14-isoquinolin-4-yl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone.

Molecular Properties

Compound Name1-[14-isoquinolin-4-yl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
PubChem CID133074090
Molecular FormulaC29H37N3O
Molecular Weight443.64 g/mol
Exact Mass443.29
IUPAC Name1-[14-isoquinolin-4-yl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
SMILESCC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(-c3cncc4ccccc34)ccc21
InChIInChI=1S/C29H37N3O/c1-22(2)20-31-15-9-5-4-6-10-16-32(23(3)33)29-14-13-24(17-26(29)21-31)28-19-30-18-25-11-7-8-12-27(25)28/h7-8,11-14,17-19,22H,4-6,9-10,15-16,20-21H2,1-3H3
InChIKeyUQJYRTRDSYCINW-UHFFFAOYSA-N
XLogP6.68
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.64
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[14-isoquinolin-4-yl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone with MolForge

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Related Compounds

1-[10-(2-methylpropyl)-14-pyridin-4-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
CID 110075613
3-[2-acetyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzoic acid
CID 110075616
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-(cyclopropylmethyl)-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110067422
1-[10-(2-methylpropyl)-14-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
CID 110070613
1-(14-isoquinolin-4-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl)-2-phenoxyethanone
CID 110069753
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
1-[14-[4-(hydroxymethyl)piperidine-1-carbonyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
CID 155992468
(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-benzylsulfonyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155992430
2-acetyl-N-benzyl-N-(2-hydroxyethyl)-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110070591

Frequently Asked Questions

What is the IUPAC name of 1-[14-isoquinolin-4-yl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone?
The IUPAC name of 1-[14-isoquinolin-4-yl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone (CID 133074090) is 1-[14-isoquinolin-4-yl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone.
What is the SMILES notation for 1-[14-isoquinolin-4-yl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone?
The canonical SMILES for 1-[14-isoquinolin-4-yl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone is CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(-c3cncc4ccccc34)ccc21.
What is the InChIKey of 1-[14-isoquinolin-4-yl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone?
The InChIKey is UQJYRTRDSYCINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O/c1-22(2)20-31-15-9-5-4-6-10-16-32(23(3)33)29-14-13-24(17-26(29)21-31)28-19-30-18-25-11-7-8-12-27(25)28/h7-8,11-14,17-19,22H,4-6,9-10,15-16,20-21H2,1-3H3.
What are the key properties of 1-[14-isoquinolin-4-yl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone?
1-[14-isoquinolin-4-yl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone has a molecular weight of 443.64 g/mol, XLogP of 6.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[14-isoquinolin-4-yl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone is sourced from PubChem (CID 133074090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).