(1S,9R,10R,11R)-5-(cyclohexen-1-yl)-10-(hydroxymethyl)-N-(2-methoxyethyl)-12-(1,3-oxazol-4-ylmethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

C25H32N4O5 — CID 54662631

IUPAC(1S,9R,10R,11R)-5-(cyclohexen-1-yl)-10-(hydroxymethyl)-N-(2-methoxyethyl)-12-(1,3-oxazol-4-ylmethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESCOCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]1N2Cc1cocn1
InChIInChI=1S/C25H32N4O5/c1-33-10-9-26-24(31)22-19(13-30)21-12-29-20(23(22)28(21)11-17-14-34-15-27-17)8-7-18(25(29)32)16-5-3-2-4-6-16/h5,7-8,14-15,19,21-23,30H,2-4,6,9-13H2,1H3,(H,26,31)/t19-,21-,22+,23+/m0/s1
InChIKeyISZPIKOOUPCTOR-KZKAQZJJSA-N
MW468.55 g/mol
LogP1.72
Rot. Bonds8

About (1S,9R,10R,11R)-5-(cyclohexen-1-yl)-10-(hydroxymethyl)-N-(2-methoxyethyl)-12-(1,3-oxazol-4-ylmethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

(1S,9R,10R,11R)-5-(cyclohexen-1-yl)-10-(hydroxymethyl)-N-(2-methoxyethyl)-12-(1,3-oxazol-4-ylmethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (PubChem CID 54662631) has the molecular formula C25H32N4O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is (1S,9R,10R,11R)-5-(cyclohexen-1-yl)-10-(hydroxymethyl)-N-(2-methoxyethyl)-12-(1,3-oxazol-4-ylmethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.

Molecular Properties

Compound Name(1S,9R,10R,11R)-5-(cyclohexen-1-yl)-10-(hydroxymethyl)-N-(2-methoxyethyl)-12-(1,3-oxazol-4-ylmethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
PubChem CID54662631
Molecular FormulaC25H32N4O5
Molecular Weight468.55 g/mol
Exact Mass468.24
IUPAC Name(1S,9R,10R,11R)-5-(cyclohexen-1-yl)-10-(hydroxymethyl)-N-(2-methoxyethyl)-12-(1,3-oxazol-4-ylmethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESCOCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]1N2Cc1cocn1
InChIInChI=1S/C25H32N4O5/c1-33-10-9-26-24(31)22-19(13-30)21-12-29-20(23(22)28(21)11-17-14-34-15-27-17)8-7-18(25(29)32)16-5-3-2-4-6-16/h5,7-8,14-15,19,21-23,30H,2-4,6,9-13H2,1H3,(H,26,31)/t19-,21-,22+,23+/m0/s1
InChIKeyISZPIKOOUPCTOR-KZKAQZJJSA-N
XLogP1.72
TPSA109.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1S,9R,10R,11R)-5-(cyclohexen-1-yl)-10-(hydroxymethyl)-N-(2-methoxyethyl)-12-(1,3-oxazol-4-ylmethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide with MolForge

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Related Compounds

(1R,9S,10S,11S)-5-(cyclohexen-1-yl)-12-ethyl-10-(hydroxymethyl)-6-oxo-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662361
(1R,9S,10S,11S)-5-(4-fluorophenyl)-10-(hydroxymethyl)-N-(2-methoxyethyl)-6-oxo-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661446
(1R,9S,10S,11S)-10-(hydroxymethyl)-N-(2-methoxyethyl)-12-methyl-6-oxo-5-phenyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661982
(1R,9S,10S,11S)-5-(cyclohexen-1-yl)-12-[(2-fluorophenyl)methyl]-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662511
(1R,9S,10S,11S)-10-(hydroxymethyl)-11-N-(2-methoxyethyl)-6-oxo-5-phenyl-12-N-propan-2-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide
CID 54663718
(1S,9R,10R,11R)-5-(cyclohexen-1-yl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662178
(1R,9S,10S,11S)-12-benzyl-N-ethyl-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661964
(1R,9S,10S,11S)-12-benzoyl-5-(cyclopenten-1-yl)-N-cyclopentyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661202
(1R,9S,10S,11S)-10-(hydroxymethyl)-N-[2-(1-methylimidazol-4-yl)ethyl]-6-oxo-12-propyl-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664189
(1S,9R,10R,11R)-5-(cyclopenten-1-yl)-10-(hydroxymethyl)-11-(4-methylpiperazine-1-carbonyl)-12-methylsulfonyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54664753
(1R,9S,10S,11S)-12-(cyclopropylmethyl)-N-ethyl-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663614
methyl (2R,3R,3aS,9bS)-7-(cyclohexen-1-yl)-3-(hydroxymethyl)-6-oxo-1-(3,3,3-trifluoropropyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate
CID 54661737

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R,11R)-5-(cyclohexen-1-yl)-10-(hydroxymethyl)-N-(2-methoxyethyl)-12-(1,3-oxazol-4-ylmethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The IUPAC name of (1S,9R,10R,11R)-5-(cyclohexen-1-yl)-10-(hydroxymethyl)-N-(2-methoxyethyl)-12-(1,3-oxazol-4-ylmethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (CID 54662631) is (1S,9R,10R,11R)-5-(cyclohexen-1-yl)-10-(hydroxymethyl)-N-(2-methoxyethyl)-12-(1,3-oxazol-4-ylmethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.
What is the SMILES notation for (1S,9R,10R,11R)-5-(cyclohexen-1-yl)-10-(hydroxymethyl)-N-(2-methoxyethyl)-12-(1,3-oxazol-4-ylmethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The canonical SMILES for (1S,9R,10R,11R)-5-(cyclohexen-1-yl)-10-(hydroxymethyl)-N-(2-methoxyethyl)-12-(1,3-oxazol-4-ylmethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is COCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]1N2Cc1cocn1.
What is the InChIKey of (1S,9R,10R,11R)-5-(cyclohexen-1-yl)-10-(hydroxymethyl)-N-(2-methoxyethyl)-12-(1,3-oxazol-4-ylmethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The InChIKey is ISZPIKOOUPCTOR-KZKAQZJJSA-N. The full InChI is InChI=1S/C25H32N4O5/c1-33-10-9-26-24(31)22-19(13-30)21-12-29-20(23(22)28(21)11-17-14-34-15-27-17)8-7-18(25(29)32)16-5-3-2-4-6-16/h5,7-8,14-15,19,21-23,30H,2-4,6,9-13H2,1H3,(H,26,31)/t19-,21-,22+,23+/m0/s1.
What are the key properties of (1S,9R,10R,11R)-5-(cyclohexen-1-yl)-10-(hydroxymethyl)-N-(2-methoxyethyl)-12-(1,3-oxazol-4-ylmethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
(1S,9R,10R,11R)-5-(cyclohexen-1-yl)-10-(hydroxymethyl)-N-(2-methoxyethyl)-12-(1,3-oxazol-4-ylmethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide has a molecular weight of 468.55 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R,11R)-5-(cyclohexen-1-yl)-10-(hydroxymethyl)-N-(2-methoxyethyl)-12-(1,3-oxazol-4-ylmethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is sourced from PubChem (CID 54662631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).