(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

C48H66N6O8 — CID 54661009

IUPAC(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
SMILESC/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC3CCCCC3)[C@@H]2N1C(C)=O.C/C=C\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC3CCCCC3)[C@@H]2N1C(C)=O
InChIInChI=1S/2C24H33N3O4/c2*1-3-7-17-10-11-19-22-21(23(30)25-12-16-8-5-4-6-9-16)18(14-28)20(27(22)15(2)29)13-26(19)24(17)31/h2*3,7,10-11,16,18,20-22,28H,4-6,8-9,12-14H2,1-2H3,(H,25,30)/b7-3+;7-3-/t2*18-,20-,21+,22+/m00/s1
InChIKeyMTFSLJXEIRKOKM-NLPWMXNUSA-N
MW855.09 g/mol
LogP4.18
Rot. Bonds10

About (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

(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 (PubChem CID 54661009) has the molecular formula C48H66N6O8 and a molecular weight of 855.09 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54661009
Molecular FormulaC48H66N6O8
Molecular Weight855.09 g/mol
Exact Mass854.49
IUPAC Name(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
SMILESC/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC3CCCCC3)[C@@H]2N1C(C)=O.C/C=C\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC3CCCCC3)[C@@H]2N1C(C)=O
InChIInChI=1S/2C24H33N3O4/c2*1-3-7-17-10-11-19-22-21(23(30)25-12-16-8-5-4-6-9-16)18(14-28)20(27(22)15(2)29)13-26(19)24(17)31/h2*3,7,10-11,16,18,20-22,28H,4-6,8-9,12-14H2,1-2H3,(H,25,30)/b7-3+;7-3-/t2*18-,20-,21+,22+/m00/s1
InChIKeyMTFSLJXEIRKOKM-NLPWMXNUSA-N
XLogP4.18
TPSA183.28 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500855.09
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

(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
(2S,3S,3aR,9bR)-1-acetyl-N-(cyclohexylmethyl)-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54664713
(1R,9S,10S,11S)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662102
(1R,9S,10S,11S)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-12-(oxan-4-ylmethyl)-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)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-12-(oxan-4-ylmethyl)-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662340
(1R,9S,10S,11S)-12-(cyclopentylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661397
(1S,9R,10R,11R)-12-acetyl-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-phenyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662455
(2S,3S,3aR,9bR)-N-(cyclohexylmethyl)-3-(hydroxymethyl)-6-oxo-1-propanoyl-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662065
(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
(1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663508
(1S,9R,10R,11R)-N-ethyl-12-(4-fluorobenzoyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663390
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC3CCCCC3)[C@@H]2N1C(C)=O.C/C=C\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC3CCCCC3)[C@@H]2N1C(C)=O.
What is the InChIKey of (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?
The InChIKey is MTFSLJXEIRKOKM-NLPWMXNUSA-N. The full InChI is InChI=1S/2C24H33N3O4/c2*1-3-7-17-10-11-19-22-21(23(30)25-12-16-8-5-4-6-9-16)18(14-28)20(27(22)15(2)29)13-26(19)24(17)31/h2*3,7,10-11,16,18,20-22,28H,4-6,8-9,12-14H2,1-2H3,(H,25,30)/b7-3+;7-3-/t2*18-,20-,21+,22+/m00/s1.
What are the key properties of (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?
(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 has a molecular weight of 855.09 g/mol, XLogP of 4.18, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54661009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).