(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

C25H32N4O5 — CID 54663718

IUPAC(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
SMILESCOCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1N2C(=O)NC(C)C
InChIInChI=1S/C25H32N4O5/c1-15(2)27-25(33)29-20-13-28-19(10-9-17(24(28)32)16-7-5-4-6-8-16)22(29)21(18(20)14-30)23(31)26-11-12-34-3/h4-10,15,18,20-22,30H,11-14H2,1-3H3,(H,26,31)(H,27,33)/t18-,20-,21+,22+/m1/s1
InChIKeyXCACFIOLMCYYLG-YJMBLLCNSA-N
MW468.55 g/mol
LogP1.36
Rot. Bonds7

About (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

(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 (PubChem CID 54663718) has the molecular formula C25H32N4O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54663718
Molecular FormulaC25H32N4O5
Molecular Weight468.55 g/mol
Exact Mass468.24
IUPAC Name(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
SMILESCOCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1N2C(=O)NC(C)C
InChIInChI=1S/C25H32N4O5/c1-15(2)27-25(33)29-20-13-28-19(10-9-17(24(28)32)16-7-5-4-6-8-16)22(29)21(18(20)14-30)23(31)26-11-12-34-3/h4-10,15,18,20-22,30H,11-14H2,1-3H3,(H,26,31)(H,27,33)/t18-,20-,21+,22+/m1/s1
InChIKeyXCACFIOLMCYYLG-YJMBLLCNSA-N
XLogP1.36
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(1S,9R,10R,11R)-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-11-N,12-N-dipropyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide
CID 54664625
(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
methyl (1R,9S,10S,11S)-5-bromo-10-(hydroxymethyl)-6-oxo-12-(propan-2-ylcarbamoyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
CID 71729905
(1S,9R,10R,11R)-11-N-ethyl-10-(hydroxymethyl)-6-oxo-12-N-phenyl-5-pyrimidin-5-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide
CID 54664062
(1R,9S,10S,11S)-12-acetyl-N-(2,3-dihydro-1H-inden-2-yl)-10-(hydroxymethyl)-6-oxo-5-phenyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663028
(1R,9S,10S,11S)-12-acetyl-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661520
methyl (1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-5-phenyl-12-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
CID 54664123
(1S,9R,10R,11R)-12-acetyl-N-(cyclopropylmethyl)-5-(3-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663085
(1S,9R,10R,11R)-10-(hydroxymethyl)-5-(4-methoxyphenyl)-12-methyl-6-oxo-N-phenyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54660783
methyl (1S,9R,10R,11R)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-phenyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
CID 54664342
(1R,9S,10S,11S)-10-(hydroxymethyl)-N-(3-morpholin-4-ylpropyl)-6-oxo-5-phenyl-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664224

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1N2C(=O)NC(C)C.
What is the InChIKey of (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?
The InChIKey is XCACFIOLMCYYLG-YJMBLLCNSA-N. The full InChI is InChI=1S/C25H32N4O5/c1-15(2)27-25(33)29-20-13-28-19(10-9-17(24(28)32)16-7-5-4-6-8-16)22(29)21(18(20)14-30)23(31)26-11-12-34-3/h4-10,15,18,20-22,30H,11-14H2,1-3H3,(H,26,31)(H,27,33)/t18-,20-,21+,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 468.55 g/mol, XLogP of 1.36, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54663718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).