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

C25H29N3O4 — CID 54663508

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

(1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (PubChem CID 54663508) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is (1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.

Molecular Properties

• Compound Name: (1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
• PubChem CID: 54663508
• Molecular Formula: C25H29N3O4
• Molecular Weight: 435.52 g/mol
• Exact Mass: 435.22
• IUPAC Name: (1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
• SMILES: C/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCC)[C@H]2N1C(=O)c1ccccc1
• InChI: InChI=1S/C25H29N3O4/c1-3-8-16-11-12-19-22-21(23(30)26-13-4-2)18(15-29)20(14-27(19)24(16)31)28(22)25(32)17-9-6-5-7-10-17/h3,5-12,18,20-22,29H,4,13-15H2,1-2H3,(H,26,30)/b8-3-/t18-,20-,21+,22+/m1/s1
• InChIKey: OPQYYHYUBIHWMJ-FVXURNBMSA-N
• XLogP: 2.21
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.52
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?

The IUPAC name of (1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (CID 54663508) is (1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.

What is the SMILES notation for (1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?

The canonical SMILES for (1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-N-propyl-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)NCCC)[C@H]2N1C(=O)c1ccccc1.

What is the InChIKey of (1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?

The InChIKey is OPQYYHYUBIHWMJ-FVXURNBMSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-3-8-16-11-12-19-22-21(23(30)26-13-4-2)18(15-29)20(14-27(19)24(16)31)28(22)25(32)17-9-6-5-7-10-17/h3,5-12,18,20-22,29H,4,13-15H2,1-2H3,(H,26,30)/b8-3-/t18-,20-,21+,22+/m1/s1.

What are the key properties of (1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?

(1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide has a molecular weight of 435.52 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is sourced from PubChem (CID 54663508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).