4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide

C26H29N3O4 — CID 3654428

IUPAC4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCOc1cccc(C2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC
InChIInChI=1S/C26H29N3O4/c1-15-21(25(31)29-20-11-6-7-12-27-20)22(16-9-8-10-19(32-4)24(16)33-5)23-17(28-15)13-26(2,3)14-18(23)30/h6-12,22,28H,13-14H2,1-5H3,(H,27,29,31)
InChIKeyTVTGQSHZEOFGNO-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.34
Rot. Bonds5

About 4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide

4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide (PubChem CID 3654428) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound Name4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
PubChem CID3654428
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCOc1cccc(C2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC
InChIInChI=1S/C26H29N3O4/c1-15-21(25(31)29-20-11-6-7-12-27-20)22(16-9-8-10-19(32-4)24(16)33-5)23-17(28-15)13-26(2,3)14-18(23)30/h6-12,22,28H,13-14H2,1-5H3,(H,27,29,31)
InChIKeyTVTGQSHZEOFGNO-UHFFFAOYSA-N
XLogP4.34
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of 4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide (CID 3654428) is 4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for 4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for 4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide is COc1cccc(C2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC.
What is the InChIKey of 4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is TVTGQSHZEOFGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-15-21(25(31)29-20-11-6-7-12-27-20)22(16-9-8-10-19(32-4)24(16)33-5)23-17(28-15)13-26(2,3)14-18(23)30/h6-12,22,28H,13-14H2,1-5H3,(H,27,29,31).
What are the key properties of 4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide?
4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 3654428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).