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

C26H26N4O5 — CID 54660688

IUPAC(1R,9S,10S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-10-(hydroxymethyl)-6-oxo-12-(pyridin-3-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2Cc1cccnc1
InChIInChI=1S/C26H26N4O5/c31-14-18-20-13-29-19(4-1-5-23(29)32)25(30(20)12-17-3-2-8-27-10-17)24(18)26(33)28-11-16-6-7-21-22(9-16)35-15-34-21/h1-10,18,20,24-25,31H,11-15H2,(H,28,33)/t18-,20-,24+,25+/m1/s1
InChIKeyNQAPPCYATWXMBW-ZBXIDMRXSA-N
MW474.52 g/mol
LogP1.45
Rot. Bonds6

About (1R,9S,10S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-10-(hydroxymethyl)-6-oxo-12-(pyridin-3-ylmethyl)-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)-6-oxo-12-(pyridin-3-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (PubChem CID 54660688) has the molecular formula C26H26N4O5 and a molecular weight of 474.52 g/mol. Its IUPAC name is (1R,9S,10S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-10-(hydroxymethyl)-6-oxo-12-(pyridin-3-ylmethyl)-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)-6-oxo-12-(pyridin-3-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
PubChem CID54660688
Molecular FormulaC26H26N4O5
Molecular Weight474.52 g/mol
Exact Mass474.19
IUPAC Name(1R,9S,10S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-10-(hydroxymethyl)-6-oxo-12-(pyridin-3-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2Cc1cccnc1
InChIInChI=1S/C26H26N4O5/c31-14-18-20-13-29-19(4-1-5-23(29)32)25(30(20)12-17-3-2-8-27-10-17)24(18)26(33)28-11-16-6-7-21-22(9-16)35-15-34-21/h1-10,18,20,24-25,31H,11-15H2,(H,28,33)/t18-,20-,24+,25+/m1/s1
InChIKeyNQAPPCYATWXMBW-ZBXIDMRXSA-N
XLogP1.45
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,9S,10S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-10-(hydroxymethyl)-6-oxo-12-(pyridin-3-ylmethyl)-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-(1,3-benzodioxol-5-ylmethyl)-10-(hydroxymethyl)-6-oxo-12-(pyridin-3-ylmethyl)-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)-6-oxo-12-(pyridin-3-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (CID 54660688) is (1R,9S,10S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-10-(hydroxymethyl)-6-oxo-12-(pyridin-3-ylmethyl)-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)-6-oxo-12-(pyridin-3-ylmethyl)-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)-6-oxo-12-(pyridin-3-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is O=C(NCc1ccc2c(c1)OCO2)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2Cc1cccnc1.
What is the InChIKey of (1R,9S,10S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-10-(hydroxymethyl)-6-oxo-12-(pyridin-3-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The InChIKey is NQAPPCYATWXMBW-ZBXIDMRXSA-N. The full InChI is InChI=1S/C26H26N4O5/c31-14-18-20-13-29-19(4-1-5-23(29)32)25(30(20)12-17-3-2-8-27-10-17)24(18)26(33)28-11-16-6-7-21-22(9-16)35-15-34-21/h1-10,18,20,24-25,31H,11-15H2,(H,28,33)/t18-,20-,24+,25+/m1/s1.
What are the key properties of (1R,9S,10S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-10-(hydroxymethyl)-6-oxo-12-(pyridin-3-ylmethyl)-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)-6-oxo-12-(pyridin-3-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide has a molecular weight of 474.52 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-10-(hydroxymethyl)-6-oxo-12-(pyridin-3-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is sourced from PubChem (CID 54660688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).