(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

C25H26N6O4 — CID 54664062

IUPAC(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
SMILESCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@H]1N2C(=O)Nc1ccccc1
InChIInChI=1S/C25H26N6O4/c1-2-28-23(33)21-18(13-32)20-12-30-19(9-8-17(24(30)34)15-10-26-14-27-11-15)22(21)31(20)25(35)29-16-6-4-3-5-7-16/h3-11,14,18,20-22,32H,2,12-13H2,1H3,(H,28,33)(H,29,35)/t18-,20-,21+,22+/m0/s1
InChIKeyQUWXEMFKKRLVKW-VXSCBNMQSA-N
MW474.52 g/mol
LogP1.64
Rot. Bonds5

About (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

(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 (PubChem CID 54664062) has the molecular formula C25H26N6O4 and a molecular weight of 474.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54664062
Molecular FormulaC25H26N6O4
Molecular Weight474.52 g/mol
Exact Mass474.20
IUPAC Name(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
SMILESCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@H]1N2C(=O)Nc1ccccc1
InChIInChI=1S/C25H26N6O4/c1-2-28-23(33)21-18(13-32)20-12-30-19(9-8-17(24(30)34)15-10-26-14-27-11-15)22(21)31(20)25(35)29-16-6-4-3-5-7-16/h3-11,14,18,20-22,32H,2,12-13H2,1H3,(H,28,33)(H,29,35)/t18-,20-,21+,22+/m0/s1
InChIKeyQUWXEMFKKRLVKW-VXSCBNMQSA-N
XLogP1.64
TPSA129.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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)-N-benzyl-12-ethyl-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663159
(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
(1S,9R,10R,11R)-N-cyclobutyl-10-(hydroxymethyl)-6-oxo-12-propanoyl-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663762
(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
(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
(1S,9R,10R,11R)-12-acetyl-10-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663876
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@H]1N2C(=O)Nc1ccccc1.
What is the InChIKey of (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?
The InChIKey is QUWXEMFKKRLVKW-VXSCBNMQSA-N. The full InChI is InChI=1S/C25H26N6O4/c1-2-28-23(33)21-18(13-32)20-12-30-19(9-8-17(24(30)34)15-10-26-14-27-11-15)22(21)31(20)25(35)29-16-6-4-3-5-7-16/h3-11,14,18,20-22,32H,2,12-13H2,1H3,(H,28,33)(H,29,35)/t18-,20-,21+,22+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 474.52 g/mol, XLogP of 1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54664062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).