2-hydroxyethyl 11-benzamido-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraene-6-carboxylate

C27H23N3O5 — CID 18714939

IUPAC2-hydroxyethyl 11-benzamido-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraene-6-carboxylate
SMILESO=C(NC1N=C(c2ccccc2)c2cc(C(=O)OCCO)cc3c2N(CC3)C1=O)c1ccccc1
InChIInChI=1S/C27H23N3O5/c31-13-14-35-27(34)20-15-19-11-12-30-23(19)21(16-20)22(17-7-3-1-4-8-17)28-24(26(30)33)29-25(32)18-9-5-2-6-10-18/h1-10,15-16,24,31H,11-14H2,(H,29,32)
InChIKeyQXPKCBWAEHTNMR-UHFFFAOYSA-N
MW469.50 g/mol
LogP2.33
Rot. Bonds6

About 2-hydroxyethyl 11-benzamido-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraene-6-carboxylate

2-hydroxyethyl 11-benzamido-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraene-6-carboxylate (PubChem CID 18714939) has the molecular formula C27H23N3O5 and a molecular weight of 469.50 g/mol. Its IUPAC name is 2-hydroxyethyl 11-benzamido-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraene-6-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 11-benzamido-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraene-6-carboxylate
PubChem CID18714939
Molecular FormulaC27H23N3O5
Molecular Weight469.50 g/mol
Exact Mass469.16
IUPAC Name2-hydroxyethyl 11-benzamido-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraene-6-carboxylate
SMILESO=C(NC1N=C(c2ccccc2)c2cc(C(=O)OCCO)cc3c2N(CC3)C1=O)c1ccccc1
InChIInChI=1S/C27H23N3O5/c31-13-14-35-27(34)20-15-19-11-12-30-23(19)21(16-20)22(17-7-3-1-4-8-17)28-24(26(30)33)29-25(32)18-9-5-2-6-10-18/h1-10,15-16,24,31H,11-14H2,(H,29,32)
InChIKeyQXPKCBWAEHTNMR-UHFFFAOYSA-N
XLogP2.33
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-3,5-dichloro-N-[(11R)-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide
CID 10648358
4-fluoro-N-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide
CID 70108759
2-amino-N-[(11R)-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide
CID 11069607
3,4,5-trimethoxy-N-(12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl)benzamide
CID 22098181
N-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]pyrazine-2-carboxamide
CID 54181031
3,4,5-trimethoxy-N-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide
CID 15816256
4-amino-N-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-5-chloro-2-methoxybenzamide
CID 15384036
N-(6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl)piperazine-2-carboxamide
CID 10111845
N-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-1H-indole-2-carboxamide
CID 10342086
N-(12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl)-6,7-dihydro-1H-indole-2-carboxamide
CID 142975076
6,11-diamino-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one
CID 21201461
N-[(11R)-3-hydroxy-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]pyridine-4-carboxamide
CID 10295152

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 11-benzamido-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraene-6-carboxylate?
The IUPAC name of 2-hydroxyethyl 11-benzamido-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraene-6-carboxylate (CID 18714939) is 2-hydroxyethyl 11-benzamido-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraene-6-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 11-benzamido-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraene-6-carboxylate?
The canonical SMILES for 2-hydroxyethyl 11-benzamido-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraene-6-carboxylate is O=C(NC1N=C(c2ccccc2)c2cc(C(=O)OCCO)cc3c2N(CC3)C1=O)c1ccccc1.
What is the InChIKey of 2-hydroxyethyl 11-benzamido-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraene-6-carboxylate?
The InChIKey is QXPKCBWAEHTNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O5/c31-13-14-35-27(34)20-15-19-11-12-30-23(19)21(16-20)22(17-7-3-1-4-8-17)28-24(26(30)33)29-25(32)18-9-5-2-6-10-18/h1-10,15-16,24,31H,11-14H2,(H,29,32).
What are the key properties of 2-hydroxyethyl 11-benzamido-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraene-6-carboxylate?
2-hydroxyethyl 11-benzamido-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraene-6-carboxylate has a molecular weight of 469.50 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 11-benzamido-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraene-6-carboxylate is sourced from PubChem (CID 18714939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).