(1S,9R,10R,11R)-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-12-propyl-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

C28H32N4O4 — CID 54661298

IUPAC(1S,9R,10R,11R)-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-12-propyl-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESCCCN1[C@@H]2c3ccc(-c4ccccc4OC)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCc1ccccn1
InChIInChI=1S/C28H32N4O4/c1-3-14-31-23-16-32-22(12-11-20(28(32)35)19-9-4-5-10-24(19)36-2)26(31)25(21(23)17-33)27(34)30-15-18-8-6-7-13-29-18/h4-13,21,23,25-26,33H,3,14-17H2,1-2H3,(H,30,34)/t21-,23-,25+,26+/m0/s1
InChIKeyHGCDJUDEQZLPFK-AAOIWRJWSA-N
MW488.59 g/mol
LogP2.61
Rot. Bonds8

About (1S,9R,10R,11R)-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-12-propyl-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

(1S,9R,10R,11R)-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-12-propyl-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (PubChem CID 54661298) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is (1S,9R,10R,11R)-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-12-propyl-N-(pyridin-2-ylmethyl)-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-(2-methoxyphenyl)-6-oxo-12-propyl-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
PubChem CID54661298
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Name(1S,9R,10R,11R)-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-12-propyl-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESCCCN1[C@@H]2c3ccc(-c4ccccc4OC)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCc1ccccn1
InChIInChI=1S/C28H32N4O4/c1-3-14-31-23-16-32-22(12-11-20(28(32)35)19-9-4-5-10-24(19)36-2)26(31)25(21(23)17-33)27(34)30-15-18-8-6-7-13-29-18/h4-13,21,23,25-26,33H,3,14-17H2,1-2H3,(H,30,34)/t21-,23-,25+,26+/m0/s1
InChIKeyHGCDJUDEQZLPFK-AAOIWRJWSA-N
XLogP2.61
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,9R,10R,11R)-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-12-propyl-N-(pyridin-2-ylmethyl)-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-(2-methoxyphenyl)-6-oxo-12-propyl-N-(pyridin-2-ylmethyl)-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-(2-methoxyphenyl)-6-oxo-12-propyl-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (CID 54661298) is (1S,9R,10R,11R)-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-12-propyl-N-(pyridin-2-ylmethyl)-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-(2-methoxyphenyl)-6-oxo-12-propyl-N-(pyridin-2-ylmethyl)-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-(2-methoxyphenyl)-6-oxo-12-propyl-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is CCCN1[C@@H]2c3ccc(-c4ccccc4OC)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCc1ccccn1.
What is the InChIKey of (1S,9R,10R,11R)-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-12-propyl-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The InChIKey is HGCDJUDEQZLPFK-AAOIWRJWSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-3-14-31-23-16-32-22(12-11-20(28(32)35)19-9-4-5-10-24(19)36-2)26(31)25(21(23)17-33)27(34)30-15-18-8-6-7-13-29-18/h4-13,21,23,25-26,33H,3,14-17H2,1-2H3,(H,30,34)/t21-,23-,25+,26+/m0/s1.
What are the key properties of (1S,9R,10R,11R)-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-12-propyl-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
(1S,9R,10R,11R)-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-12-propyl-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide has a molecular weight of 488.59 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R,11R)-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-12-propyl-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is sourced from PubChem (CID 54661298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).