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

C29H35N3O3 — CID 156612135

IUPAC10-(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
SMILESCc1cccc(C(=O)N2CCCCCNC(=O)C3CC(C(=O)N4CCc5ccccc5C4)CC32)c1
InChIInChI=1S/C29H35N3O3/c1-20-8-7-11-22(16-20)29(35)32-14-6-2-5-13-30-27(33)25-17-24(18-26(25)32)28(34)31-15-12-21-9-3-4-10-23(21)19-31/h3-4,7-11,16,24-26H,2,5-6,12-15,17-19H2,1H3,(H,30,33)
InChIKeyIQFRJXBYJOGORI-UHFFFAOYSA-N
MW473.62 g/mol
LogP3.72
Rot. Bonds2

About 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

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 (PubChem CID 156612135) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-(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
PubChem CID156612135
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC Name10-(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
SMILESCc1cccc(C(=O)N2CCCCCNC(=O)C3CC(C(=O)N4CCc5ccccc5C4)CC32)c1
InChIInChI=1S/C29H35N3O3/c1-20-8-7-11-22(16-20)29(35)32-14-6-2-5-13-30-27(33)25-17-24(18-26(25)32)28(34)31-15-12-21-9-3-4-10-23(21)19-31/h3-4,7-11,16,24-26H,2,5-6,12-15,17-19H2,1H3,(H,30,33)
InChIKeyIQFRJXBYJOGORI-UHFFFAOYSA-N
XLogP3.72
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

(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-(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-(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
(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-[[13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecan-2-yl]methyl]benzonitrile
CID 156611586
(1S,11R,13R)-2-(5-methylthiophene-2-carbonyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199178
(1S,11R,13R)-N-[(4-methylphenyl)methyl]-10-oxo-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
CID 110199202
(1S,11R)-14-(3-methylbenzoyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
CID 110202075
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
(1S,11R)-2-(6-methylpyridine-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199266

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(C(=O)N2CCCCCNC(=O)C3CC(C(=O)N4CCc5ccccc5C4)CC32)c1.
What is the InChIKey of 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?
The InChIKey is IQFRJXBYJOGORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-20-8-7-11-22(16-20)29(35)32-14-6-2-5-13-30-27(33)25-17-24(18-26(25)32)28(34)31-15-12-21-9-3-4-10-23(21)19-31/h3-4,7-11,16,24-26H,2,5-6,12-15,17-19H2,1H3,(H,30,33).
What are the key properties of 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?
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 has a molecular weight of 473.62 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156612135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).