(1S,9S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

C22H27N3O4 — CID 7078669

IUPAC(1S,9S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
SMILESCOc1ccc(CCNC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1OC
InChIInChI=1S/C22H27N3O4/c1-28-19-7-6-15(11-20(19)29-2)8-9-23-22(27)24-12-16-10-17(14-24)18-4-3-5-21(26)25(18)13-16/h3-7,11,16-17H,8-10,12-14H2,1-2H3,(H,23,27)/t16-,17+/m1/s1
InChIKeyBGHBHMZSUDISEL-SJORKVTESA-N
MW397.48 g/mol
LogP2.24
Rot. Bonds5

About (1S,9S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

(1S,9S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (PubChem CID 7078669) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is (1S,9S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

Molecular Properties

Compound Name(1S,9S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
PubChem CID7078669
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name(1S,9S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
SMILESCOc1ccc(CCNC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1OC
InChIInChI=1S/C22H27N3O4/c1-28-19-7-6-15(11-20(19)29-2)8-9-23-22(27)24-12-16-10-17(14-24)18-4-3-5-21(26)25(18)13-16/h3-7,11,16-17H,8-10,12-14H2,1-2H3,(H,23,27)/t16-,17+/m1/s1
InChIKeyBGHBHMZSUDISEL-SJORKVTESA-N
XLogP2.24
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,9S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
The IUPAC name of (1S,9S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (CID 7078669) is (1S,9S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.
What is the SMILES notation for (1S,9S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
The canonical SMILES for (1S,9S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is COc1ccc(CCNC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1OC.
What is the InChIKey of (1S,9S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
The InChIKey is BGHBHMZSUDISEL-SJORKVTESA-N. The full InChI is InChI=1S/C22H27N3O4/c1-28-19-7-6-15(11-20(19)29-2)8-9-23-22(27)24-12-16-10-17(14-24)18-4-3-5-21(26)25(18)13-16/h3-7,11,16-17H,8-10,12-14H2,1-2H3,(H,23,27)/t16-,17+/m1/s1.
What are the key properties of (1S,9S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
(1S,9S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is sourced from PubChem (CID 7078669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).