2-(4-tert-butyl-5-chloro-2-methylphenyl)-4-oxo-1H-1,6-naphthyridine-5-carboxamide;propan-1-ol

C23H28ClN3O3 — CID 176997515

IUPAC2-(4-tert-butyl-5-chloro-2-methylphenyl)-4-oxo-1H-1,6-naphthyridine-5-carboxamide;propan-1-ol
SMILESCCCO.Cc1cc(C(C)(C)C)c(Cl)cc1-c1cc(=O)c2c(C(N)=O)nccc2[nH]1
InChIInChI=1S/C20H20ClN3O2.C3H8O/c1-10-7-12(20(2,3)4)13(21)8-11(10)15-9-16(25)17-14(24-15)5-6-23-18(17)19(22)26;1-2-3-4/h5-9H,1-4H3,(H2,22,26)(H,24,25);4H,2-3H2,1H3
InChIKeyWENBSJHOLNZMGW-UHFFFAOYSA-N
MW429.95 g/mol
LogP4.34
Rot. Bonds3

About 2-(4-tert-butyl-5-chloro-2-methylphenyl)-4-oxo-1H-1,6-naphthyridine-5-carboxamide;propan-1-ol

2-(4-tert-butyl-5-chloro-2-methylphenyl)-4-oxo-1H-1,6-naphthyridine-5-carboxamide;propan-1-ol (PubChem CID 176997515) has the molecular formula C23H28ClN3O3 and a molecular weight of 429.95 g/mol. Its IUPAC name is 2-(4-tert-butyl-5-chloro-2-methylphenyl)-4-oxo-1H-1,6-naphthyridine-5-carboxamide;propan-1-ol.

Molecular Properties

Compound Name2-(4-tert-butyl-5-chloro-2-methylphenyl)-4-oxo-1H-1,6-naphthyridine-5-carboxamide;propan-1-ol
PubChem CID176997515
Molecular FormulaC23H28ClN3O3
Molecular Weight429.95 g/mol
Exact Mass429.18
IUPAC Name2-(4-tert-butyl-5-chloro-2-methylphenyl)-4-oxo-1H-1,6-naphthyridine-5-carboxamide;propan-1-ol
SMILESCCCO.Cc1cc(C(C)(C)C)c(Cl)cc1-c1cc(=O)c2c(C(N)=O)nccc2[nH]1
InChIInChI=1S/C20H20ClN3O2.C3H8O/c1-10-7-12(20(2,3)4)13(21)8-11(10)15-9-16(25)17-14(24-15)5-6-23-18(17)19(22)26;1-2-3-4/h5-9H,1-4H3,(H2,22,26)(H,24,25);4H,2-3H2,1H3
InChIKeyWENBSJHOLNZMGW-UHFFFAOYSA-N
XLogP4.34
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-5-chloro-2-methylphenyl)-4-oxo-1H-1,6-naphthyridine-5-carboxamide;propan-1-ol?
The IUPAC name of 2-(4-tert-butyl-5-chloro-2-methylphenyl)-4-oxo-1H-1,6-naphthyridine-5-carboxamide;propan-1-ol (CID 176997515) is 2-(4-tert-butyl-5-chloro-2-methylphenyl)-4-oxo-1H-1,6-naphthyridine-5-carboxamide;propan-1-ol.
What is the SMILES notation for 2-(4-tert-butyl-5-chloro-2-methylphenyl)-4-oxo-1H-1,6-naphthyridine-5-carboxamide;propan-1-ol?
The canonical SMILES for 2-(4-tert-butyl-5-chloro-2-methylphenyl)-4-oxo-1H-1,6-naphthyridine-5-carboxamide;propan-1-ol is CCCO.Cc1cc(C(C)(C)C)c(Cl)cc1-c1cc(=O)c2c(C(N)=O)nccc2[nH]1.
What is the InChIKey of 2-(4-tert-butyl-5-chloro-2-methylphenyl)-4-oxo-1H-1,6-naphthyridine-5-carboxamide;propan-1-ol?
The InChIKey is WENBSJHOLNZMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2.C3H8O/c1-10-7-12(20(2,3)4)13(21)8-11(10)15-9-16(25)17-14(24-15)5-6-23-18(17)19(22)26;1-2-3-4/h5-9H,1-4H3,(H2,22,26)(H,24,25);4H,2-3H2,1H3.
What are the key properties of 2-(4-tert-butyl-5-chloro-2-methylphenyl)-4-oxo-1H-1,6-naphthyridine-5-carboxamide;propan-1-ol?
2-(4-tert-butyl-5-chloro-2-methylphenyl)-4-oxo-1H-1,6-naphthyridine-5-carboxamide;propan-1-ol has a molecular weight of 429.95 g/mol, XLogP of 4.34, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-5-chloro-2-methylphenyl)-4-oxo-1H-1,6-naphthyridine-5-carboxamide;propan-1-ol is sourced from PubChem (CID 176997515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).