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

C48H62N10O8 — CID 54661219

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

(1R,9S,10S,11S)-10-(hydroxymethyl)-N-[2-(1-methylimidazol-4-yl)ethyl]-6-oxo-12-propanoyl-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-10-(hydroxymethyl)-N-[2-(1-methylimidazol-4-yl)ethyl]-6-oxo-12-propanoyl-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (PubChem CID 54661219) has the molecular formula C48H62N10O8 and a molecular weight of 907.09 g/mol. Its IUPAC name is (1R,9S,10S,11S)-10-(hydroxymethyl)-N-[2-(1-methylimidazol-4-yl)ethyl]-6-oxo-12-propanoyl-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-10-(hydroxymethyl)-N-[2-(1-methylimidazol-4-yl)ethyl]-6-oxo-12-propanoyl-5-[(E)-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)-10-(hydroxymethyl)-N-[2-(1-methylimidazol-4-yl)ethyl]-6-oxo-12-propanoyl-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-10-(hydroxymethyl)-N-[2-(1-methylimidazol-4-yl)ethyl]-6-oxo-12-propanoyl-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
• PubChem CID: 54661219
• Molecular Formula: C48H62N10O8
• Molecular Weight: 907.09 g/mol
• Exact Mass: 906.48
• IUPAC Name: (1R,9S,10S,11S)-10-(hydroxymethyl)-N-[2-(1-methylimidazol-4-yl)ethyl]-6-oxo-12-propanoyl-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-10-(hydroxymethyl)-N-[2-(1-methylimidazol-4-yl)ethyl]-6-oxo-12-propanoyl-5-[(E)-prop-1-enyl]-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)NCCc3cn(C)cn3)[C@H]2N1C(=O)CC.C/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCc3cn(C)cn3)[C@H]2N1C(=O)CC
• InChI: InChI=1S/2C24H31N5O4/c2*1-4-6-15-7-8-18-22-21(23(32)25-10-9-16-11-27(3)14-26-16)17(13-30)19(12-28(18)24(15)33)29(22)20(31)5-2/h2*4,6-8,11,14,17,19,21-22,30H,5,9-10,12-13H2,1-3H3,(H,25,32)/b6-4+;6-4-/t2*17-,19-,21+,22+/m11/s1
• InChIKey: WMZNZTBMFPTLSB-KOYLBJCESA-N
• XLogP: 1.75
• TPSA: 218.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.09
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S,11S)-10-(hydroxymethyl)-N-[2-(1-methylimidazol-4-yl)ethyl]-6-oxo-12-propanoyl-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-10-(hydroxymethyl)-N-[2-(1-methylimidazol-4-yl)ethyl]-6-oxo-12-propanoyl-5-[(E)-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)-10-(hydroxymethyl)-N-[2-(1-methylimidazol-4-yl)ethyl]-6-oxo-12-propanoyl-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-10-(hydroxymethyl)-N-[2-(1-methylimidazol-4-yl)ethyl]-6-oxo-12-propanoyl-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (CID 54661219) is (1R,9S,10S,11S)-10-(hydroxymethyl)-N-[2-(1-methylimidazol-4-yl)ethyl]-6-oxo-12-propanoyl-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-10-(hydroxymethyl)-N-[2-(1-methylimidazol-4-yl)ethyl]-6-oxo-12-propanoyl-5-[(E)-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)-10-(hydroxymethyl)-N-[2-(1-methylimidazol-4-yl)ethyl]-6-oxo-12-propanoyl-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-10-(hydroxymethyl)-N-[2-(1-methylimidazol-4-yl)ethyl]-6-oxo-12-propanoyl-5-[(E)-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)-10-(hydroxymethyl)-N-[2-(1-methylimidazol-4-yl)ethyl]-6-oxo-12-propanoyl-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-10-(hydroxymethyl)-N-[2-(1-methylimidazol-4-yl)ethyl]-6-oxo-12-propanoyl-5-[(E)-prop-1-enyl]-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)NCCc3cn(C)cn3)[C@H]2N1C(=O)CC.C/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCc3cn(C)cn3)[C@H]2N1C(=O)CC.

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

The InChIKey is WMZNZTBMFPTLSB-KOYLBJCESA-N. The full InChI is InChI=1S/2C24H31N5O4/c2*1-4-6-15-7-8-18-22-21(23(32)25-10-9-16-11-27(3)14-26-16)17(13-30)19(12-28(18)24(15)33)29(22)20(31)5-2/h2*4,6-8,11,14,17,19,21-22,30H,5,9-10,12-13H2,1-3H3,(H,25,32)/b6-4+;6-4-/t2*17-,19-,21+,22+/m11/s1.

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

(1R,9S,10S,11S)-10-(hydroxymethyl)-N-[2-(1-methylimidazol-4-yl)ethyl]-6-oxo-12-propanoyl-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-10-(hydroxymethyl)-N-[2-(1-methylimidazol-4-yl)ethyl]-6-oxo-12-propanoyl-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide has a molecular weight of 907.09 g/mol, XLogP of 1.75, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,10S,11S)-10-(hydroxymethyl)-N-[2-(1-methylimidazol-4-yl)ethyl]-6-oxo-12-propanoyl-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-10-(hydroxymethyl)-N-[2-(1-methylimidazol-4-yl)ethyl]-6-oxo-12-propanoyl-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is sourced from PubChem (CID 54661219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).