2-(6-tert-butyl-1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)-6-[1-methyl-5-[[5-(4-methylmorpholin-4-ium-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde

C36H39N6O5+ — CID 123309606

IUPAC2-(6-tert-butyl-1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)-6-[1-methyl-5-[[5-(4-methylmorpholin-4-ium-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde
SMILESCn1cc(-c2cccc(N3CCc4cc(C(C)(C)C)ncc4C3=O)c2C=O)cc(Nc2ccc(C(=O)[N+]3(C)CCOCC3)cn2)c1=O
InChIInChI=1S/C36H38N6O5/c1-36(2,3)31-18-23-11-12-41(33(44)27(23)20-37-31)30-8-6-7-26(28(30)22-43)25-17-29(34(45)40(4)21-25)39-32-10-9-24(19-38-32)35(46)42(5)13-15-47-16-14-42/h6-10,17-22H,11-16H2,1-5H3/p+1
InChIKeyYBWYWGRPJQKUPS-UHFFFAOYSA-O
MW635.75 g/mol
LogP4.52
Rot. Bonds6

About 2-(6-tert-butyl-1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)-6-[1-methyl-5-[[5-(4-methylmorpholin-4-ium-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde

2-(6-tert-butyl-1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)-6-[1-methyl-5-[[5-(4-methylmorpholin-4-ium-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde (PubChem CID 123309606) has the molecular formula C36H39N6O5+ and a molecular weight of 635.75 g/mol. Its IUPAC name is 2-(6-tert-butyl-1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)-6-[1-methyl-5-[[5-(4-methylmorpholin-4-ium-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde.

Molecular Properties

Compound Name2-(6-tert-butyl-1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)-6-[1-methyl-5-[[5-(4-methylmorpholin-4-ium-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde
PubChem CID123309606
Molecular FormulaC36H39N6O5+
Molecular Weight635.75 g/mol
Exact Mass635.30
IUPAC Name2-(6-tert-butyl-1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)-6-[1-methyl-5-[[5-(4-methylmorpholin-4-ium-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde
SMILESCn1cc(-c2cccc(N3CCc4cc(C(C)(C)C)ncc4C3=O)c2C=O)cc(Nc2ccc(C(=O)[N+]3(C)CCOCC3)cn2)c1=O
InChIInChI=1S/C36H38N6O5/c1-36(2,3)31-18-23-11-12-41(33(44)27(23)20-37-31)30-8-6-7-26(28(30)22-43)25-17-29(34(45)40(4)21-25)39-32-10-9-24(19-38-32)35(46)42(5)13-15-47-16-14-42/h6-10,17-22H,11-16H2,1-5H3/p+1
InChIKeyYBWYWGRPJQKUPS-UHFFFAOYSA-O
XLogP4.52
TPSA123.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.75
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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6-(Dimethylamino)-2-[2-(Hydroxymethyl)-3-(1-Methyl-5-{[5-(Morpholin-4-Ylcarbonyl)pyridin-2-Yl]amino}-6-Oxo-1,6-Dihydropyridin-3-Yl)phenyl]-3,4-Dihydroisoquinolin-1(2h)-One
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4-tert-butyl-N-[2-methyl-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]benzamide
CID 46894109
4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide
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CID 44182938
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Frequently Asked Questions

What is the IUPAC name of 2-(6-tert-butyl-1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)-6-[1-methyl-5-[[5-(4-methylmorpholin-4-ium-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde?
The IUPAC name of 2-(6-tert-butyl-1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)-6-[1-methyl-5-[[5-(4-methylmorpholin-4-ium-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde (CID 123309606) is 2-(6-tert-butyl-1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)-6-[1-methyl-5-[[5-(4-methylmorpholin-4-ium-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde.
What is the SMILES notation for 2-(6-tert-butyl-1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)-6-[1-methyl-5-[[5-(4-methylmorpholin-4-ium-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde?
The canonical SMILES for 2-(6-tert-butyl-1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)-6-[1-methyl-5-[[5-(4-methylmorpholin-4-ium-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde is Cn1cc(-c2cccc(N3CCc4cc(C(C)(C)C)ncc4C3=O)c2C=O)cc(Nc2ccc(C(=O)[N+]3(C)CCOCC3)cn2)c1=O.
What is the InChIKey of 2-(6-tert-butyl-1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)-6-[1-methyl-5-[[5-(4-methylmorpholin-4-ium-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde?
The InChIKey is YBWYWGRPJQKUPS-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H38N6O5/c1-36(2,3)31-18-23-11-12-41(33(44)27(23)20-37-31)30-8-6-7-26(28(30)22-43)25-17-29(34(45)40(4)21-25)39-32-10-9-24(19-38-32)35(46)42(5)13-15-47-16-14-42/h6-10,17-22H,11-16H2,1-5H3/p+1.
What are the key properties of 2-(6-tert-butyl-1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)-6-[1-methyl-5-[[5-(4-methylmorpholin-4-ium-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde?
2-(6-tert-butyl-1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)-6-[1-methyl-5-[[5-(4-methylmorpholin-4-ium-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde has a molecular weight of 635.75 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-tert-butyl-1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)-6-[1-methyl-5-[[5-(4-methylmorpholin-4-ium-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde is sourced from PubChem (CID 123309606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).