(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

C23H25N3O4 — CID 54663285

IUPAC(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
SMILESCC(=O)N1[C@@H]2Cn3c(cccc3=O)[C@H]1[C@@H](C(=O)N1CCc3ccccc3C1)[C@@H]2CO
InChIInChI=1S/C23H25N3O4/c1-14(28)26-19-12-25-18(7-4-8-20(25)29)22(26)21(17(19)13-27)23(30)24-10-9-15-5-2-3-6-16(15)11-24/h2-8,17,19,21-22,27H,9-13H2,1H3/t17-,19-,21+,22+/m1/s1
InChIKeyNRZZUFBUFWUERU-IVOMFYJKSA-N
MW407.47 g/mol
LogP0.94
Rot. Bonds2

About (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

(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 (PubChem CID 54663285) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54663285
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name(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
SMILESCC(=O)N1[C@@H]2Cn3c(cccc3=O)[C@H]1[C@@H](C(=O)N1CCc3ccccc3C1)[C@@H]2CO
InChIInChI=1S/C23H25N3O4/c1-14(28)26-19-12-25-18(7-4-8-20(25)29)22(26)21(17(19)13-27)23(30)24-10-9-15-5-2-3-6-16(15)11-24/h2-8,17,19,21-22,27H,9-13H2,1H3/t17-,19-,21+,22+/m1/s1
InChIKeyNRZZUFBUFWUERU-IVOMFYJKSA-N
XLogP0.94
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
CID 17127006
(1S,9R,10R,11R)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-12-(pyridine-3-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664383
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazolidin-3-yl]ethanone
CID 71884806
1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 19375487
(1S,9R,10R,11R)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-12-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664354
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)N1[C@@H]2Cn3c(cccc3=O)[C@H]1[C@@H](C(=O)N1CCc3ccccc3C1)[C@@H]2CO.
What is the InChIKey of (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?
The InChIKey is NRZZUFBUFWUERU-IVOMFYJKSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-14(28)26-19-12-25-18(7-4-8-20(25)29)22(26)21(17(19)13-27)23(30)24-10-9-15-5-2-3-6-16(15)11-24/h2-8,17,19,21-22,27H,9-13H2,1H3/t17-,19-,21+,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 407.47 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54663285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).