(1S,9R,10R,11R)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one;(1S,9R,10R,11R)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one

C50H66N6O8 — CID 54661370

IUPAC(1S,9R,10R,11R)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one;(1S,9R,10R,11R)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
SMILESC/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCCCC3)[C@@H]2N1C(=O)C1CCC1.C/C=C\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCCCC3)[C@@H]2N1C(=O)C1CCC1
InChIInChI=1S/2C25H33N3O4/c2*1-2-7-16-10-11-19-22-21(25(32)26-12-4-3-5-13-26)18(15-29)20(14-27(19)23(16)30)28(22)24(31)17-8-6-9-17/h2*2,7,10-11,17-18,20-22,29H,3-6,8-9,12-15H2,1H3/b7-2+;7-2-/t2*18-,20-,21+,22+/m00/s1
InChIKeyWJKJVCBRAFWZEB-IRIPNOOASA-N
MW879.11 g/mol
LogP4.37
Rot. Bonds8

About (1S,9R,10R,11R)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one;(1S,9R,10R,11R)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one

(1S,9R,10R,11R)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one;(1S,9R,10R,11R)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one (PubChem CID 54661370) has the molecular formula C50H66N6O8 and a molecular weight of 879.11 g/mol. Its IUPAC name is (1S,9R,10R,11R)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one;(1S,9R,10R,11R)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9R,10R,11R)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one;(1S,9R,10R,11R)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
PubChem CID54661370
Molecular FormulaC50H66N6O8
Molecular Weight879.11 g/mol
Exact Mass878.49
IUPAC Name(1S,9R,10R,11R)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one;(1S,9R,10R,11R)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
SMILESC/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCCCC3)[C@@H]2N1C(=O)C1CCC1.C/C=C\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCCCC3)[C@@H]2N1C(=O)C1CCC1
InChIInChI=1S/2C25H33N3O4/c2*1-2-7-16-10-11-19-22-21(25(32)26-12-4-3-5-13-26)18(15-29)20(14-27(19)23(16)30)28(22)24(31)17-8-6-9-17/h2*2,7,10-11,17-18,20-22,29H,3-6,8-9,12-15H2,1H3/b7-2+;7-2-/t2*18-,20-,21+,22+/m00/s1
InChIKeyWJKJVCBRAFWZEB-IRIPNOOASA-N
XLogP4.37
TPSA165.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500879.11
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (1S,9R,10R,11R)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one;(1S,9R,10R,11R)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-5-[(E)-prop-1-enyl]-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-(cyclopropanecarbonyl)-N-ethyl-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661726
(1R,9S,10S,11S)-12-(cyclopropanecarbonyl)-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664379
(1S,9R,10R,11R)-12-(cyclopentylmethyl)-10-(hydroxymethyl)-11-(morpholine-4-carbonyl)-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54661748
(1R,9S,10S,11S)-12-(cyclopentanecarbonyl)-10-(hydroxymethyl)-N-[2-(1-methylimidazol-4-yl)ethyl]-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-12-(cyclopentanecarbonyl)-10-(hydroxymethyl)-N-[2-(1-methylimidazol-4-yl)ethyl]-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662431
(2R,3R,3aS,9bS)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-2-(piperidine-1-carbonyl)-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
CID 54664246
(1S,9R,10R,11R)-12-acetyl-N-(cyclohexylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1S,9R,10R,11R)-12-acetyl-N-(cyclohexylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661009
(1S,9R,10R,11R)-N-(cyclohexylmethyl)-10-(hydroxymethyl)-6-oxo-12-propanoyl-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1S,9R,10R,11R)-N-(cyclohexylmethyl)-10-(hydroxymethyl)-6-oxo-12-propanoyl-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664366
(1R,9S,10S,11S)-N-(cyclohexylmethyl)-10-(hydroxymethyl)-6-oxo-12-propanoyl-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-N-(cyclohexylmethyl)-10-(hydroxymethyl)-6-oxo-12-propanoyl-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664363
(1R,9S,10S,11S)-N-cyclobutyl-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-(pyridine-2-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661186
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
(1R,9S,10S,11S)-12-acetyl-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663262
methyl (1R,9S,10S,11S)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
CID 54664326

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R,11R)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one;(1S,9R,10R,11R)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one?
The IUPAC name of (1S,9R,10R,11R)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one;(1S,9R,10R,11R)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one (CID 54661370) is (1S,9R,10R,11R)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one;(1S,9R,10R,11R)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one.
What is the SMILES notation for (1S,9R,10R,11R)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one;(1S,9R,10R,11R)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one?
The canonical SMILES for (1S,9R,10R,11R)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one;(1S,9R,10R,11R)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one is C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCCCC3)[C@@H]2N1C(=O)C1CCC1.C/C=C\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCCCC3)[C@@H]2N1C(=O)C1CCC1.
What is the InChIKey of (1S,9R,10R,11R)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one;(1S,9R,10R,11R)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one?
The InChIKey is WJKJVCBRAFWZEB-IRIPNOOASA-N. The full InChI is InChI=1S/2C25H33N3O4/c2*1-2-7-16-10-11-19-22-21(25(32)26-12-4-3-5-13-26)18(15-29)20(14-27(19)23(16)30)28(22)24(31)17-8-6-9-17/h2*2,7,10-11,17-18,20-22,29H,3-6,8-9,12-15H2,1H3/b7-2+;7-2-/t2*18-,20-,21+,22+/m00/s1.
What are the key properties of (1S,9R,10R,11R)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one;(1S,9R,10R,11R)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one?
(1S,9R,10R,11R)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one;(1S,9R,10R,11R)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one has a molecular weight of 879.11 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R,11R)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one;(1S,9R,10R,11R)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one is sourced from PubChem (CID 54661370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).