(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

C26H27N3O4 — CID 54660783

IUPAC(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
SMILESCOc1ccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)Nc4ccccc4)[C@@H]3N2C)cc1
InChIInChI=1S/C26H27N3O4/c1-28-22-14-29-21(13-12-19(26(29)32)16-8-10-18(33-2)11-9-16)24(28)23(20(22)15-30)25(31)27-17-6-4-3-5-7-17/h3-13,20,22-24,30H,14-15H2,1-2H3,(H,27,31)/t20-,22-,23+,24+/m0/s1
InChIKeyNFYJHTUTLOTQBL-IQFVJIFQSA-N
MW445.52 g/mol
LogP2.76
Rot. Bonds5

About (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

(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 (PubChem CID 54660783) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54660783
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name(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
SMILESCOc1ccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)Nc4ccccc4)[C@@H]3N2C)cc1
InChIInChI=1S/C26H27N3O4/c1-28-22-14-29-21(13-12-19(26(29)32)16-8-10-18(33-2)11-9-16)24(28)23(20(22)15-30)25(31)27-17-6-4-3-5-7-17/h3-13,20,22-24,30H,14-15H2,1-2H3,(H,27,31)/t20-,22-,23+,24+/m0/s1
InChIKeyNFYJHTUTLOTQBL-IQFVJIFQSA-N
XLogP2.76
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)Nc4ccccc4)[C@@H]3N2C)cc1.
What is the InChIKey of (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?
The InChIKey is NFYJHTUTLOTQBL-IQFVJIFQSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-28-22-14-29-21(13-12-19(26(29)32)16-8-10-18(33-2)11-9-16)24(28)23(20(22)15-30)25(31)27-17-6-4-3-5-7-17/h3-13,20,22-24,30H,14-15H2,1-2H3,(H,27,31)/t20-,22-,23+,24+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 445.52 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54660783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).