2-[6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-1,5-naphthyridin-3-yl]-2-oxoacetic acid

C19H23ClN4O3 — CID 150030163

IUPAC2-[6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-1,5-naphthyridin-3-yl]-2-oxoacetic acid
SMILESCN(C)CC1CCC(Nc2c(C(=O)C(=O)O)cnc3ccc(Cl)nc23)CC1
InChIInChI=1S/C19H23ClN4O3/c1-24(2)10-11-3-5-12(6-4-11)22-16-13(18(25)19(26)27)9-21-14-7-8-15(20)23-17(14)16/h7-9,11-12H,3-6,10H2,1-2H3,(H,21,22)(H,26,27)
InChIKeyDHBSQQIKBNLIAV-UHFFFAOYSA-N
MW390.87 g/mol
LogP3.08
Rot. Bonds6

About 2-[6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-1,5-naphthyridin-3-yl]-2-oxoacetic acid

2-[6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-1,5-naphthyridin-3-yl]-2-oxoacetic acid (PubChem CID 150030163) has the molecular formula C19H23ClN4O3 and a molecular weight of 390.87 g/mol. Its IUPAC name is 2-[6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-1,5-naphthyridin-3-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-1,5-naphthyridin-3-yl]-2-oxoacetic acid
PubChem CID150030163
Molecular FormulaC19H23ClN4O3
Molecular Weight390.87 g/mol
Exact Mass390.15
IUPAC Name2-[6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-1,5-naphthyridin-3-yl]-2-oxoacetic acid
SMILESCN(C)CC1CCC(Nc2c(C(=O)C(=O)O)cnc3ccc(Cl)nc23)CC1
InChIInChI=1S/C19H23ClN4O3/c1-24(2)10-11-3-5-12(6-4-11)22-16-13(18(25)19(26)27)9-21-14-7-8-15(20)23-17(14)16/h7-9,11-12H,3-6,10H2,1-2H3,(H,21,22)(H,26,27)
InChIKeyDHBSQQIKBNLIAV-UHFFFAOYSA-N
XLogP3.08
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-1,5-naphthyridin-3-yl]-2-oxoacetic acid?
The IUPAC name of 2-[6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-1,5-naphthyridin-3-yl]-2-oxoacetic acid (CID 150030163) is 2-[6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-1,5-naphthyridin-3-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-1,5-naphthyridin-3-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-1,5-naphthyridin-3-yl]-2-oxoacetic acid is CN(C)CC1CCC(Nc2c(C(=O)C(=O)O)cnc3ccc(Cl)nc23)CC1.
What is the InChIKey of 2-[6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-1,5-naphthyridin-3-yl]-2-oxoacetic acid?
The InChIKey is DHBSQQIKBNLIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O3/c1-24(2)10-11-3-5-12(6-4-11)22-16-13(18(25)19(26)27)9-21-14-7-8-15(20)23-17(14)16/h7-9,11-12H,3-6,10H2,1-2H3,(H,21,22)(H,26,27).
What are the key properties of 2-[6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-1,5-naphthyridin-3-yl]-2-oxoacetic acid?
2-[6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-1,5-naphthyridin-3-yl]-2-oxoacetic acid has a molecular weight of 390.87 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-1,5-naphthyridin-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 150030163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).