(1R,9S,10S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-10-(hydroxymethyl)-12-(2-methoxyacetyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-10-(hydroxymethyl)-12-(2-methoxyacetyl)-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

C52H58N6O14 — CID 54661310

About (1R,9S,10S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-10-(hydroxymethyl)-12-(2-methoxyacetyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-10-(hydroxymethyl)-12-(2-methoxyacetyl)-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

(1R,9S,10S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-10-(hydroxymethyl)-12-(2-methoxyacetyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-10-(hydroxymethyl)-12-(2-methoxyacetyl)-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (PubChem CID 54661310) has the molecular formula C52H58N6O14 and a molecular weight of 991.06 g/mol. Its IUPAC name is (1R,9S,10S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-10-(hydroxymethyl)-12-(2-methoxyacetyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-10-(hydroxymethyl)-12-(2-methoxyacetyl)-6-oxo-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)-N-(1,3-benzodioxol-5-ylmethyl)-10-(hydroxymethyl)-12-(2-methoxyacetyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-10-(hydroxymethyl)-12-(2-methoxyacetyl)-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
• PubChem CID: 54661310
• Molecular Formula: C52H58N6O14
• Molecular Weight: 991.06 g/mol
• Exact Mass: 990.40
• IUPAC Name: (1R,9S,10S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-10-(hydroxymethyl)-12-(2-methoxyacetyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-10-(hydroxymethyl)-12-(2-methoxyacetyl)-6-oxo-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)NCc3ccc4c(c3)OCO4)[C@H]2N1C(=O)COC.C/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3ccc4c(c3)OCO4)[C@H]2N1C(=O)COC
• InChI: InChI=1S/2C26H29N3O7/c2*1-3-4-16-6-7-18-24-23(25(32)27-10-15-5-8-20-21(9-15)36-14-35-20)17(12-30)19(11-28(18)26(16)33)29(24)22(31)13-34-2/h2*3-9,17,19,23-24,30H,10-14H2,1-2H3,(H,27,32)/b4-3+;4-3-/t2*17-,19-,23+,24+/m11/s1
• InChIKey: GLTXLIQGXWGMJJ-JCVVOPFRSA-N
• XLogP: 2.13
• TPSA: 238.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.06
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-10-(hydroxymethyl)-12-(2-methoxyacetyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-10-(hydroxymethyl)-12-(2-methoxyacetyl)-6-oxo-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)-N-(1,3-benzodioxol-5-ylmethyl)-10-(hydroxymethyl)-12-(2-methoxyacetyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-10-(hydroxymethyl)-12-(2-methoxyacetyl)-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (CID 54661310) is (1R,9S,10S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-10-(hydroxymethyl)-12-(2-methoxyacetyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-10-(hydroxymethyl)-12-(2-methoxyacetyl)-6-oxo-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)-N-(1,3-benzodioxol-5-ylmethyl)-10-(hydroxymethyl)-12-(2-methoxyacetyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-10-(hydroxymethyl)-12-(2-methoxyacetyl)-6-oxo-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)-N-(1,3-benzodioxol-5-ylmethyl)-10-(hydroxymethyl)-12-(2-methoxyacetyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-10-(hydroxymethyl)-12-(2-methoxyacetyl)-6-oxo-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)NCc3ccc4c(c3)OCO4)[C@H]2N1C(=O)COC.C/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3ccc4c(c3)OCO4)[C@H]2N1C(=O)COC.

What is the InChIKey of (1R,9S,10S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-10-(hydroxymethyl)-12-(2-methoxyacetyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-10-(hydroxymethyl)-12-(2-methoxyacetyl)-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?

The InChIKey is GLTXLIQGXWGMJJ-JCVVOPFRSA-N. The full InChI is InChI=1S/2C26H29N3O7/c2*1-3-4-16-6-7-18-24-23(25(32)27-10-15-5-8-20-21(9-15)36-14-35-20)17(12-30)19(11-28(18)26(16)33)29(24)22(31)13-34-2/h2*3-9,17,19,23-24,30H,10-14H2,1-2H3,(H,27,32)/b4-3+;4-3-/t2*17-,19-,23+,24+/m11/s1.

What are the key properties of (1R,9S,10S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-10-(hydroxymethyl)-12-(2-methoxyacetyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-10-(hydroxymethyl)-12-(2-methoxyacetyl)-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?

(1R,9S,10S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-10-(hydroxymethyl)-12-(2-methoxyacetyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-10-(hydroxymethyl)-12-(2-methoxyacetyl)-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide has a molecular weight of 991.06 g/mol, XLogP of 2.13, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,10S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-10-(hydroxymethyl)-12-(2-methoxyacetyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-10-(hydroxymethyl)-12-(2-methoxyacetyl)-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is sourced from PubChem (CID 54661310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).