(1S,4R,5R,8S)-10-benzyl-4-hydroxy-2-methyl-2,10-diazatricyclo[6.4.0.01,5]dodecan-3-one

C18H24N2O2 — CID 139186393

IUPAC(1S,4R,5R,8S)-10-benzyl-4-hydroxy-2-methyl-2,10-diazatricyclo[6.4.0.01,5]dodecan-3-one
SMILESCN1C(=O)[C@H](O)[C@@H]2CC[C@H]3CN(Cc4ccccc4)CC[C@]321
InChIInChI=1S/C18H24N2O2/c1-19-17(22)16(21)15-8-7-14-12-20(10-9-18(14,15)19)11-13-5-3-2-4-6-13/h2-6,14-16,21H,7-12H2,1H3/t14-,15-,16+,18-/m0/s1
InChIKeyQFABEZMRIKQRDW-CUSZFKRNSA-N
MW300.40 g/mol
LogP1.49
Rot. Bonds2

About (1S,4R,5R,8S)-10-benzyl-4-hydroxy-2-methyl-2,10-diazatricyclo[6.4.0.01,5]dodecan-3-one

(1S,4R,5R,8S)-10-benzyl-4-hydroxy-2-methyl-2,10-diazatricyclo[6.4.0.01,5]dodecan-3-one (PubChem CID 139186393) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is (1S,4R,5R,8S)-10-benzyl-4-hydroxy-2-methyl-2,10-diazatricyclo[6.4.0.01,5]dodecan-3-one.

Molecular Properties

Compound Name(1S,4R,5R,8S)-10-benzyl-4-hydroxy-2-methyl-2,10-diazatricyclo[6.4.0.01,5]dodecan-3-one
PubChem CID139186393
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name(1S,4R,5R,8S)-10-benzyl-4-hydroxy-2-methyl-2,10-diazatricyclo[6.4.0.01,5]dodecan-3-one
SMILESCN1C(=O)[C@H](O)[C@@H]2CC[C@H]3CN(Cc4ccccc4)CC[C@]321
InChIInChI=1S/C18H24N2O2/c1-19-17(22)16(21)15-8-7-14-12-20(10-9-18(14,15)19)11-13-5-3-2-4-6-13/h2-6,14-16,21H,7-12H2,1H3/t14-,15-,16+,18-/m0/s1
InChIKeyQFABEZMRIKQRDW-CUSZFKRNSA-N
XLogP1.49
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Hydroxy-5,5-dimethyl-1,5,6,10b-tetrahydropyrrolo[2,1-a]isoquinolin-3(2H)-one
CID 589128
2'-hydroxy-1',2',6',10b'-tetrahydro-3'H-spiro[cyclopentane-1,5'-pyrrolo[2,1-a]isoquinolin]-3'-one
CID 4536409
(1S,4R,5R,8S)-2,10-dibenzyl-4-hydroxy-2,10-diazatricyclo[6.4.0.01,5]dodecan-3-one
CID 139186392
(2S,10bR)-2-hydroxy-5,5-dimethyl-1,2,6,10b-tetrahydropyrrolo[2,1-a]isoquinolin-3-one
CID 810577
(2S,10bS)-2-hydroxy-5,5-dimethyl-1,2,6,10b-tetrahydropyrrolo[2,1-a]isoquinolin-3-one
CID 810579
(2R,10bR)-2-hydroxy-5,5-dimethyl-1,2,6,10b-tetrahydropyrrolo[2,1-a]isoquinolin-3-one
CID 810583
(2R,10bS)-2-hydroxy-5,5-dimethyl-1,2,6,10b-tetrahydropyrrolo[2,1-a]isoquinolin-3-one
CID 810585
(2R,10bR)-2-hydroxyspiro[1,2,6,10b-tetrahydropyrrolo[2,1-a]isoquinoline-5,1'-cyclopentane]-3-one
CID 1263149
(2R,10bS)-2-hydroxyspiro[1,2,6,10b-tetrahydropyrrolo[2,1-a]isoquinoline-5,1'-cyclopentane]-3-one
CID 1263150
(2S,10bR)-2-hydroxyspiro[1,2,6,10b-tetrahydropyrrolo[2,1-a]isoquinoline-5,1'-cyclopentane]-3-one
CID 1263152
(2S,10bS)-2-hydroxyspiro[1,2,6,10b-tetrahydropyrrolo[2,1-a]isoquinoline-5,1'-cyclopentane]-3-one
CID 1263154
(4aR,5R,13bS)-5-hydroxy-1,2,3,4,4a,5,8,9-octahydroindolo[7a,1-a]isoquinolin-6-one
CID 15102387

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R,8S)-10-benzyl-4-hydroxy-2-methyl-2,10-diazatricyclo[6.4.0.01,5]dodecan-3-one?
The IUPAC name of (1S,4R,5R,8S)-10-benzyl-4-hydroxy-2-methyl-2,10-diazatricyclo[6.4.0.01,5]dodecan-3-one (CID 139186393) is (1S,4R,5R,8S)-10-benzyl-4-hydroxy-2-methyl-2,10-diazatricyclo[6.4.0.01,5]dodecan-3-one.
What is the SMILES notation for (1S,4R,5R,8S)-10-benzyl-4-hydroxy-2-methyl-2,10-diazatricyclo[6.4.0.01,5]dodecan-3-one?
The canonical SMILES for (1S,4R,5R,8S)-10-benzyl-4-hydroxy-2-methyl-2,10-diazatricyclo[6.4.0.01,5]dodecan-3-one is CN1C(=O)[C@H](O)[C@@H]2CC[C@H]3CN(Cc4ccccc4)CC[C@]321.
What is the InChIKey of (1S,4R,5R,8S)-10-benzyl-4-hydroxy-2-methyl-2,10-diazatricyclo[6.4.0.01,5]dodecan-3-one?
The InChIKey is QFABEZMRIKQRDW-CUSZFKRNSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-19-17(22)16(21)15-8-7-14-12-20(10-9-18(14,15)19)11-13-5-3-2-4-6-13/h2-6,14-16,21H,7-12H2,1H3/t14-,15-,16+,18-/m0/s1.
What are the key properties of (1S,4R,5R,8S)-10-benzyl-4-hydroxy-2-methyl-2,10-diazatricyclo[6.4.0.01,5]dodecan-3-one?
(1S,4R,5R,8S)-10-benzyl-4-hydroxy-2-methyl-2,10-diazatricyclo[6.4.0.01,5]dodecan-3-one has a molecular weight of 300.40 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R,8S)-10-benzyl-4-hydroxy-2-methyl-2,10-diazatricyclo[6.4.0.01,5]dodecan-3-one is sourced from PubChem (CID 139186393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).