(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

C28H34F3N5O3 — CID 110202428

IUPAC(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
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCCCCNC(=O)[C@H]2C[C@H](C(=O)N3CCc4ccccc4C3)C[C@H]21
InChIInChI=1S/C28H34F3N5O3/c1-18-13-24(28(29,30)31)33-36(18)17-25(37)35-11-6-2-5-10-32-26(38)22-14-21(15-23(22)35)27(39)34-12-9-19-7-3-4-8-20(19)16-34/h3-4,7-8,13,21-23H,2,5-6,9-12,14-17H2,1H3,(H,32,38)/t21-,22-,23+/m0/s1
InChIKeyOWNZFUJZHXWVJI-RJGXRXQPSA-N
MW545.61 g/mol
LogP3.32
Rot. Bonds3

About (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

(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 (PubChem CID 110202428) has the molecular formula C28H34F3N5O3 and a molecular weight of 545.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID110202428
Molecular FormulaC28H34F3N5O3
Molecular Weight545.61 g/mol
Exact Mass545.26
IUPAC Name(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
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCCCCNC(=O)[C@H]2C[C@H](C(=O)N3CCc4ccccc4C3)C[C@H]21
InChIInChI=1S/C28H34F3N5O3/c1-18-13-24(28(29,30)31)33-36(18)17-25(37)35-11-6-2-5-10-32-26(38)22-14-21(15-23(22)35)27(39)34-12-9-19-7-3-4-8-20(19)16-34/h3-4,7-8,13,21-23H,2,5-6,9-12,14-17H2,1H3,(H,32,38)/t21-,22-,23+/m0/s1
InChIKeyOWNZFUJZHXWVJI-RJGXRXQPSA-N
XLogP3.32
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.61
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

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
(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-(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
(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
N-cyclohexyl-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
CID 156611588
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)-9-methyl-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199395
2-(4-phenylbutanoyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611619
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 136543370
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 35293166
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 146025450

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C(F)(F)F)nn1CC(=O)N1CCCCCNC(=O)[C@H]2C[C@H](C(=O)N3CCc4ccccc4C3)C[C@H]21.
What is the InChIKey of (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?
The InChIKey is OWNZFUJZHXWVJI-RJGXRXQPSA-N. The full InChI is InChI=1S/C28H34F3N5O3/c1-18-13-24(28(29,30)31)33-36(18)17-25(37)35-11-6-2-5-10-32-26(38)22-14-21(15-23(22)35)27(39)34-12-9-19-7-3-4-8-20(19)16-34/h3-4,7-8,13,21-23H,2,5-6,9-12,14-17H2,1H3,(H,32,38)/t21-,22-,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 545.61 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 110202428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).