4-[[13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecan-2-yl]methyl]benzonitrile

C30H36N4O2 — CID 156611586

IUPAC4-[[13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecan-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCCCCNC(=O)C3CC(C(=O)N4CCc5ccccc5C4)CC32)cc1
InChIInChI=1S/C30H36N4O2/c31-19-22-9-11-23(12-10-22)20-33-15-6-2-1-5-14-32-29(35)27-17-26(18-28(27)33)30(36)34-16-13-24-7-3-4-8-25(24)21-34/h3-4,7-12,26-28H,1-2,5-6,13-18,20-21H2,(H,32,35)
InChIKeyLVKJEDVTWUYHLT-UHFFFAOYSA-N
MW484.64 g/mol
LogP4.03
Rot. Bonds3

About 4-[[13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecan-2-yl]methyl]benzonitrile

4-[[13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecan-2-yl]methyl]benzonitrile (PubChem CID 156611586) has the molecular formula C30H36N4O2 and a molecular weight of 484.64 g/mol. Its IUPAC name is 4-[[13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecan-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecan-2-yl]methyl]benzonitrile
PubChem CID156611586
Molecular FormulaC30H36N4O2
Molecular Weight484.64 g/mol
Exact Mass484.28
IUPAC Name4-[[13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecan-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCCCCNC(=O)C3CC(C(=O)N4CCc5ccccc5C4)CC32)cc1
InChIInChI=1S/C30H36N4O2/c31-19-22-9-11-23(12-10-22)20-33-15-6-2-1-5-14-32-29(35)27-17-26(18-28(27)33)30(36)34-16-13-24-7-3-4-8-25(24)21-34/h3-4,7-12,26-28H,1-2,5-6,13-18,20-21H2,(H,32,35)
InChIKeyLVKJEDVTWUYHLT-UHFFFAOYSA-N
XLogP4.03
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecan-2-yl]methyl]benzonitrile with MolForge

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Related Compounds

(1S,11R,13R)-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(furan-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199139
N-cyclohexyl-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
CID 156611588
10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(thiophene-2-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 156612134
(1S,11R,13R)-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(pyridine-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199143
(8aS,10S,11aR)-10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(thiophene-3-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 110202416
10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(3-methylbenzoyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 156612135
(8aS,10S,11aR)-10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 110202428
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzonitrile
CID 62404386
4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylmethyl]benzonitrile
CID 51168790
14-(cyclohexanecarbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
CID 156612085
2-(4-phenylbutanoyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611619
3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-yl]methanone
CID 1423796

Frequently Asked Questions

What is the IUPAC name of 4-[[13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecan-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecan-2-yl]methyl]benzonitrile (CID 156611586) is 4-[[13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecan-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecan-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecan-2-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCCCCCNC(=O)C3CC(C(=O)N4CCc5ccccc5C4)CC32)cc1.
What is the InChIKey of 4-[[13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecan-2-yl]methyl]benzonitrile?
The InChIKey is LVKJEDVTWUYHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O2/c31-19-22-9-11-23(12-10-22)20-33-15-6-2-1-5-14-32-29(35)27-17-26(18-28(27)33)30(36)34-16-13-24-7-3-4-8-25(24)21-34/h3-4,7-12,26-28H,1-2,5-6,13-18,20-21H2,(H,32,35).
What are the key properties of 4-[[13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecan-2-yl]methyl]benzonitrile?
4-[[13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecan-2-yl]methyl]benzonitrile has a molecular weight of 484.64 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecan-2-yl]methyl]benzonitrile is sourced from PubChem (CID 156611586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).