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

C25H31N3O3 — CID 139032171

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

(1R,9S,10S,11S)-12-ethyl-10-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-5-prop-1-enyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (PubChem CID 139032171) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is (1R,9S,10S,11S)-12-ethyl-10-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-5-prop-1-enyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.

Molecular Properties

• Compound Name: (1R,9S,10S,11S)-12-ethyl-10-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-5-prop-1-enyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
• PubChem CID: 139032171
• Molecular Formula: C25H31N3O3
• Molecular Weight: 421.54 g/mol
• Exact Mass: 421.24
• IUPAC Name: (1R,9S,10S,11S)-12-ethyl-10-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-5-prop-1-enyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
• SMILES: CC=Cc1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N[C@@H](C)c3ccccc3)[C@H]2N1CC
• InChI: InChI=1S/C25H31N3O3/c1-4-9-18-12-13-20-23-22(24(30)26-16(3)17-10-7-6-8-11-17)19(15-29)21(27(23)5-2)14-28(20)25(18)31/h4,6-13,16,19,21-23,29H,5,14-15H2,1-3H3,(H,26,30)/t16-,19+,21+,22-,23-/m0/s1
• InChIKey: ZMVMPHHWVOTKTD-PFDGEDQDSA-N
• XLogP: 2.74
• TPSA: 74.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.54
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (1R,9S,10S,11S)-12-ethyl-10-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-5-prop-1-enyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (CID 139032171) is (1R,9S,10S,11S)-12-ethyl-10-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-5-prop-1-enyl-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-ethyl-10-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-5-prop-1-enyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?

The canonical SMILES for (1R,9S,10S,11S)-12-ethyl-10-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-5-prop-1-enyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is CC=Cc1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N[C@@H](C)c3ccccc3)[C@H]2N1CC.

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

The InChIKey is ZMVMPHHWVOTKTD-PFDGEDQDSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-4-9-18-12-13-20-23-22(24(30)26-16(3)17-10-7-6-8-11-17)19(15-29)21(27(23)5-2)14-28(20)25(18)31/h4,6-13,16,19,21-23,29H,5,14-15H2,1-3H3,(H,26,30)/t16-,19+,21+,22-,23-/m0/s1.

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

(1R,9S,10S,11S)-12-ethyl-10-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-5-prop-1-enyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide has a molecular weight of 421.54 g/mol, XLogP of 2.74, 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-ethyl-10-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-5-prop-1-enyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is sourced from PubChem (CID 139032171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).