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

C34H35N7O5 — CID 90391280

IUPAC2-(6-tert-butyl-1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde
SMILESCn1nc(-c2cccc(N3CCc4cc(C(C)(C)C)ncc4C3=O)c2C=O)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O
InChIInChI=1S/C34H35N7O5/c1-34(2,3)29-16-21-10-11-41(32(44)24(21)19-35-29)28-7-5-6-23(25(28)20-42)26-17-27(33(45)39(4)38-26)37-30-9-8-22(18-36-30)31(43)40-12-14-46-15-13-40/h5-9,16-20H,10-15H2,1-4H3,(H,36,37)
InChIKeyNGUQDEMCDAOQKI-UHFFFAOYSA-N
MW621.70 g/mol
LogP3.77
Rot. Bonds6

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

2-(6-tert-butyl-1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde (PubChem CID 90391280) has the molecular formula C34H35N7O5 and a molecular weight of 621.70 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-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde.

Molecular Properties

Compound Name2-(6-tert-butyl-1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde
PubChem CID90391280
Molecular FormulaC34H35N7O5
Molecular Weight621.70 g/mol
Exact Mass621.27
IUPAC Name2-(6-tert-butyl-1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde
SMILESCn1nc(-c2cccc(N3CCc4cc(C(C)(C)C)ncc4C3=O)c2C=O)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O
InChIInChI=1S/C34H35N7O5/c1-34(2,3)29-16-21-10-11-41(32(44)24(21)19-35-29)28-7-5-6-23(25(28)20-42)26-17-27(33(45)39(4)38-26)37-30-9-8-22(18-36-30)31(43)40-12-14-46-15-13-40/h5-9,16-20H,10-15H2,1-4H3,(H,36,37)
InChIKeyNGUQDEMCDAOQKI-UHFFFAOYSA-N
XLogP3.77
TPSA139.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.70
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde?
The IUPAC name of 2-(6-tert-butyl-1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde (CID 90391280) is 2-(6-tert-butyl-1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]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-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde?
The canonical SMILES for 2-(6-tert-butyl-1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde is Cn1nc(-c2cccc(N3CCc4cc(C(C)(C)C)ncc4C3=O)c2C=O)cc(Nc2ccc(C(=O)N3CCOCC3)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-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde?
The InChIKey is NGUQDEMCDAOQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N7O5/c1-34(2,3)29-16-21-10-11-41(32(44)24(21)19-35-29)28-7-5-6-23(25(28)20-42)26-17-27(33(45)39(4)38-26)37-30-9-8-22(18-36-30)31(43)40-12-14-46-15-13-40/h5-9,16-20H,10-15H2,1-4H3,(H,36,37).
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-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde?
2-(6-tert-butyl-1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde has a molecular weight of 621.70 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 10 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-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde is sourced from PubChem (CID 90391280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).