(1R,9S,10S,11S)-N-cyclobutyl-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-(pyridine-2-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

C25H28N4O4 — CID 54661186

IUPAC(1R,9S,10S,11S)-N-cyclobutyl-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-(pyridine-2-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESC/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NC3CCC3)[C@H]2N1C(=O)c1ccccn1
InChIInChI=1S/C25H28N4O4/c1-2-6-15-10-11-19-22-21(23(31)27-16-7-5-8-16)17(14-30)20(13-28(19)24(15)32)29(22)25(33)18-9-3-4-12-26-18/h2-4,6,9-12,16-17,20-22,30H,5,7-8,13-14H2,1H3,(H,27,31)/b6-2+/t17-,20-,21+,22+/m1/s1
InChIKeyRQFILIGFJPUTQD-BJDKTJBDSA-N
MW448.52 g/mol
LogP1.75
Rot. Bonds5

About (1R,9S,10S,11S)-N-cyclobutyl-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-(pyridine-2-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

(1R,9S,10S,11S)-N-cyclobutyl-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-(pyridine-2-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (PubChem CID 54661186) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is (1R,9S,10S,11S)-N-cyclobutyl-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-(pyridine-2-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.

Molecular Properties

Compound Name(1R,9S,10S,11S)-N-cyclobutyl-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-(pyridine-2-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
PubChem CID54661186
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name(1R,9S,10S,11S)-N-cyclobutyl-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-(pyridine-2-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESC/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NC3CCC3)[C@H]2N1C(=O)c1ccccn1
InChIInChI=1S/C25H28N4O4/c1-2-6-15-10-11-19-22-21(23(31)27-16-7-5-8-16)17(14-30)20(13-28(19)24(15)32)29(22)25(33)18-9-3-4-12-26-18/h2-4,6,9-12,16-17,20-22,30H,5,7-8,13-14H2,1H3,(H,27,31)/b6-2+/t17-,20-,21+,22+/m1/s1
InChIKeyRQFILIGFJPUTQD-BJDKTJBDSA-N
XLogP1.75
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,9S,10S,11S)-N-cyclobutyl-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-(pyridine-2-carbonyl)-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 (1R,9S,10S,11S)-N-cyclobutyl-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-(pyridine-2-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The IUPAC name of (1R,9S,10S,11S)-N-cyclobutyl-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-(pyridine-2-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (CID 54661186) is (1R,9S,10S,11S)-N-cyclobutyl-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-(pyridine-2-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.
What is the SMILES notation for (1R,9S,10S,11S)-N-cyclobutyl-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-(pyridine-2-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The canonical SMILES for (1R,9S,10S,11S)-N-cyclobutyl-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-(pyridine-2-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NC3CCC3)[C@H]2N1C(=O)c1ccccn1.
What is the InChIKey of (1R,9S,10S,11S)-N-cyclobutyl-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-(pyridine-2-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The InChIKey is RQFILIGFJPUTQD-BJDKTJBDSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-2-6-15-10-11-19-22-21(23(31)27-16-7-5-8-16)17(14-30)20(13-28(19)24(15)32)29(22)25(33)18-9-3-4-12-26-18/h2-4,6,9-12,16-17,20-22,30H,5,7-8,13-14H2,1H3,(H,27,31)/b6-2+/t17-,20-,21+,22+/m1/s1.
What are the key properties of (1R,9S,10S,11S)-N-cyclobutyl-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-(pyridine-2-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
(1R,9S,10S,11S)-N-cyclobutyl-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-(pyridine-2-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide has a molecular weight of 448.52 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S,11S)-N-cyclobutyl-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-(pyridine-2-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is sourced from PubChem (CID 54661186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).