(7S)-N-(4-ethoxyphenyl)-7-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene-12-carboxamide

C19H20N4O2 — CID 90745020

IUPAC(7S)-N-(4-ethoxyphenyl)-7-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene-12-carboxamide
SMILESCCOc1ccc(NC(=O)c2c[nH]c3c2-c2nccn2[C@@H](C)C3)cc1
InChIInChI=1S/C19H20N4O2/c1-3-25-14-6-4-13(5-7-14)22-19(24)15-11-21-16-10-12(2)23-9-8-20-18(23)17(15)16/h4-9,11-12,21H,3,10H2,1-2H3,(H,22,24)/t12-/m0/s1
InChIKeyWXSYKIGFHWFWSU-LBPRGKRZSA-N
MW336.40 g/mol
LogP3.65
Rot. Bonds4

About (7S)-N-(4-ethoxyphenyl)-7-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene-12-carboxamide

(7S)-N-(4-ethoxyphenyl)-7-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene-12-carboxamide (PubChem CID 90745020) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is (7S)-N-(4-ethoxyphenyl)-7-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene-12-carboxamide.

Molecular Properties

Compound Name(7S)-N-(4-ethoxyphenyl)-7-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene-12-carboxamide
PubChem CID90745020
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Name(7S)-N-(4-ethoxyphenyl)-7-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene-12-carboxamide
SMILESCCOc1ccc(NC(=O)c2c[nH]c3c2-c2nccn2[C@@H](C)C3)cc1
InChIInChI=1S/C19H20N4O2/c1-3-25-14-6-4-13(5-7-14)22-19(24)15-11-21-16-10-12(2)23-9-8-20-18(23)17(15)16/h4-9,11-12,21H,3,10H2,1-2H3,(H,22,24)/t12-/m0/s1
InChIKeyWXSYKIGFHWFWSU-LBPRGKRZSA-N
XLogP3.65
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7S)-N-(4-ethoxyphenyl)-7-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene-12-carboxamide?
The IUPAC name of (7S)-N-(4-ethoxyphenyl)-7-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene-12-carboxamide (CID 90745020) is (7S)-N-(4-ethoxyphenyl)-7-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene-12-carboxamide.
What is the SMILES notation for (7S)-N-(4-ethoxyphenyl)-7-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene-12-carboxamide?
The canonical SMILES for (7S)-N-(4-ethoxyphenyl)-7-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene-12-carboxamide is CCOc1ccc(NC(=O)c2c[nH]c3c2-c2nccn2[C@@H](C)C3)cc1.
What is the InChIKey of (7S)-N-(4-ethoxyphenyl)-7-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene-12-carboxamide?
The InChIKey is WXSYKIGFHWFWSU-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-3-25-14-6-4-13(5-7-14)22-19(24)15-11-21-16-10-12(2)23-9-8-20-18(23)17(15)16/h4-9,11-12,21H,3,10H2,1-2H3,(H,22,24)/t12-/m0/s1.
What are the key properties of (7S)-N-(4-ethoxyphenyl)-7-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene-12-carboxamide?
(7S)-N-(4-ethoxyphenyl)-7-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene-12-carboxamide has a molecular weight of 336.40 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-(4-ethoxyphenyl)-7-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene-12-carboxamide is sourced from PubChem (CID 90745020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).