(1S,9R,10R,11R)-11-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-(hydroxymethyl)-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one

C24H27N3O4 — CID 54661931

IUPAC(1S,9R,10R,11R)-11-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-(hydroxymethyl)-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
SMILESCCC(=O)N1[C@@H]2c3cccc(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C24H27N3O4/c1-2-20(29)27-19-13-26-18(8-5-9-21(26)30)23(27)22(17(19)14-28)24(31)25-11-10-15-6-3-4-7-16(15)12-25/h3-9,17,19,22-23,28H,2,10-14H2,1H3/t17-,19-,22+,23+/m0/s1
InChIKeyQANSLKPLIQZCFW-KMGZYFLFSA-N
MW421.50 g/mol
LogP1.33
Rot. Bonds3

About (1S,9R,10R,11R)-11-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-(hydroxymethyl)-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one

(1S,9R,10R,11R)-11-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-(hydroxymethyl)-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one (PubChem CID 54661931) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is (1S,9R,10R,11R)-11-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-(hydroxymethyl)-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9R,10R,11R)-11-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-(hydroxymethyl)-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
PubChem CID54661931
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name(1S,9R,10R,11R)-11-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-(hydroxymethyl)-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
SMILESCCC(=O)N1[C@@H]2c3cccc(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C24H27N3O4/c1-2-20(29)27-19-13-26-18(8-5-9-21(26)30)23(27)22(17(19)14-28)24(31)25-11-10-15-6-3-4-7-16(15)12-25/h3-9,17,19,22-23,28H,2,10-14H2,1H3/t17-,19-,22+,23+/m0/s1
InChIKeyQANSLKPLIQZCFW-KMGZYFLFSA-N
XLogP1.33
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,9R,10R,11R)-11-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-(hydroxymethyl)-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9S,10S,11S)-12-acetyl-11-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-(hydroxymethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54663285
(2S,3S,3aR,9bR)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(hydroxymethyl)-1-propanoyl-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
CID 54663358
(2S,3S,3aR,9bR)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(hydroxymethyl)-1-propanoyl-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
CID 54663359
(1R,9S,10S,11S)-12-[(3-chlorophenyl)methyl]-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54663448
(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-phenyl-12-propanoyl-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663441
(2S,3S,3aR,9bR)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(hydroxymethyl)-1-methyl-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
CID 54663568
methyl (1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-12-propanoyl-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate;methyl (1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-12-propanoyl-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
CID 54661539
1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,3-dihydroindol-1-yl]propan-1-one
CID 20954460
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
(1S,9R,10R,11R)-N-(cyclohexylmethyl)-10-(hydroxymethyl)-6-oxo-12-(pyridine-3-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661234
(2S,3S,3aR,9bR)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(hydroxymethyl)-7-[(E)-prop-1-enyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizin-6-one
CID 54661516
(2R,3R,3aS,9bS)-1-(cyclopropanecarbonyl)-3-(hydroxymethyl)-6-oxo-N-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54664552

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R,11R)-11-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-(hydroxymethyl)-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one?
The IUPAC name of (1S,9R,10R,11R)-11-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-(hydroxymethyl)-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one (CID 54661931) is (1S,9R,10R,11R)-11-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-(hydroxymethyl)-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one.
What is the SMILES notation for (1S,9R,10R,11R)-11-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-(hydroxymethyl)-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one?
The canonical SMILES for (1S,9R,10R,11R)-11-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-(hydroxymethyl)-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one is CCC(=O)N1[C@@H]2c3cccc(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCc2ccccc2C1.
What is the InChIKey of (1S,9R,10R,11R)-11-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-(hydroxymethyl)-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one?
The InChIKey is QANSLKPLIQZCFW-KMGZYFLFSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-2-20(29)27-19-13-26-18(8-5-9-21(26)30)23(27)22(17(19)14-28)24(31)25-11-10-15-6-3-4-7-16(15)12-25/h3-9,17,19,22-23,28H,2,10-14H2,1H3/t17-,19-,22+,23+/m0/s1.
What are the key properties of (1S,9R,10R,11R)-11-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-(hydroxymethyl)-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one?
(1S,9R,10R,11R)-11-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-(hydroxymethyl)-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one has a molecular weight of 421.50 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R,11R)-11-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-(hydroxymethyl)-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one is sourced from PubChem (CID 54661931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).