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

C26H31N3O3S — CID 156612134

IUPAC10-(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
SMILESO=C1NCCCCCN(C(=O)c2cccs2)C2CC(C(=O)N3CCc4ccccc4C3)CC12
InChIInChI=1S/C26H31N3O3S/c30-24-21-15-20(25(31)28-13-10-18-7-2-3-8-19(18)17-28)16-22(21)29(12-5-1-4-11-27-24)26(32)23-9-6-14-33-23/h2-3,6-9,14,20-22H,1,4-5,10-13,15-17H2,(H,27,30)
InChIKeyJPMMHHZKCFHFNW-UHFFFAOYSA-N
MW465.62 g/mol
LogP3.47
Rot. Bonds2

About 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

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 (PubChem CID 156612134) has the molecular formula C26H31N3O3S and a molecular weight of 465.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-(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
PubChem CID156612134
Molecular FormulaC26H31N3O3S
Molecular Weight465.62 g/mol
Exact Mass465.21
IUPAC Name10-(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
SMILESO=C1NCCCCCN(C(=O)c2cccs2)C2CC(C(=O)N3CCc4ccccc4C3)CC12
InChIInChI=1S/C26H31N3O3S/c30-24-21-15-20(25(31)28-13-10-18-7-2-3-8-19(18)17-28)16-22(21)29(12-5-1-4-11-27-24)26(32)23-9-6-14-33-23/h2-3,6-9,14,20-22H,1,4-5,10-13,15-17H2,(H,27,30)
InChIKeyJPMMHHZKCFHFNW-UHFFFAOYSA-N
XLogP3.47
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

(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
(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
(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
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
N-cyclohexyl-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
CID 156611588
3,4-dihydro-1H-isoquinolin-2-yl-[1-(thiophene-2-carbonyl)azetidin-3-yl]methanone
CID 90511006
(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)-2-(thiophene-2-carbonyl)-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one
CID 110202313
piperidin-1-yl-[1-(thiophene-2-carbonyl)azetidin-3-yl]methanone
CID 90510983
2-(4-phenylbutanoyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611619

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1NCCCCCN(C(=O)c2cccs2)C2CC(C(=O)N3CCc4ccccc4C3)CC12.
What is the InChIKey of 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?
The InChIKey is JPMMHHZKCFHFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3S/c30-24-21-15-20(25(31)28-13-10-18-7-2-3-8-19(18)17-28)16-22(21)29(12-5-1-4-11-27-24)26(32)23-9-6-14-33-23/h2-3,6-9,14,20-22H,1,4-5,10-13,15-17H2,(H,27,30).
What are the key properties of 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?
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 has a molecular weight of 465.62 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156612134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).