1-[8-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-6-(4-methylsulfonylphenyl)-1-oxo-2,7-naphthyridin-2-yl]propane-2-sulfinic acid

C34H40N4O7S2 — CID 66888213

IUPAC1-[8-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-6-(4-methylsulfonylphenyl)-1-oxo-2,7-naphthyridin-2-yl]propane-2-sulfinic acid
SMILESCC(Cn1ccc2cc(-c3ccc(S(C)(=O)=O)cc3)nc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)c2c1=O)S(=O)O
InChIInChI=1S/C34H40N4O7S2/c1-22(46(41)42)21-38-19-16-26-20-29(25-8-12-28(13-9-25)47(5,43)44)36-31(30(26)32(38)39)35-27-10-6-23(7-11-27)24-14-17-37(18-15-24)33(40)45-34(2,3)4/h6-13,16,19-20,22,24H,14-15,17-18,21H2,1-5H3,(H,35,36)(H,41,42)
InChIKeyRNDSLABYVJZCBD-UHFFFAOYSA-N
MW680.85 g/mol
LogP5.94
Rot. Bonds8

About 1-[8-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-6-(4-methylsulfonylphenyl)-1-oxo-2,7-naphthyridin-2-yl]propane-2-sulfinic acid

1-[8-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-6-(4-methylsulfonylphenyl)-1-oxo-2,7-naphthyridin-2-yl]propane-2-sulfinic acid (PubChem CID 66888213) has the molecular formula C34H40N4O7S2 and a molecular weight of 680.85 g/mol. Its IUPAC name is 1-[8-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-6-(4-methylsulfonylphenyl)-1-oxo-2,7-naphthyridin-2-yl]propane-2-sulfinic acid.

Molecular Properties

Compound Name1-[8-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-6-(4-methylsulfonylphenyl)-1-oxo-2,7-naphthyridin-2-yl]propane-2-sulfinic acid
PubChem CID66888213
Molecular FormulaC34H40N4O7S2
Molecular Weight680.85 g/mol
Exact Mass680.23
IUPAC Name1-[8-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-6-(4-methylsulfonylphenyl)-1-oxo-2,7-naphthyridin-2-yl]propane-2-sulfinic acid
SMILESCC(Cn1ccc2cc(-c3ccc(S(C)(=O)=O)cc3)nc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)c2c1=O)S(=O)O
InChIInChI=1S/C34H40N4O7S2/c1-22(46(41)42)21-38-19-16-26-20-29(25-8-12-28(13-9-25)47(5,43)44)36-31(30(26)32(38)39)35-27-10-6-23(7-11-27)24-14-17-37(18-15-24)33(40)45-34(2,3)4/h6-13,16,19-20,22,24H,14-15,17-18,21H2,1-5H3,(H,35,36)(H,41,42)
InChIKeyRNDSLABYVJZCBD-UHFFFAOYSA-N
XLogP5.94
TPSA147.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.85
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[8-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-6-(4-methylsulfonylphenyl)-1-oxo-2,7-naphthyridin-2-yl]propane-2-sulfinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[4-[[8-oxo-3-(2-propan-2-yloxyphenyl)-7H-2,7-naphthyridin-1-yl]amino]phenyl]piperidine-1-carboxylate
CID 66888648
tert-butyl 6-[[3-(4-methylsulfonylphenyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66887727
tert-butyl 4-[6-[(5-methylsulfonyl-7-nitroindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate
CID 50997121
tert-butyl 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methylamino]piperidine-1-carboxylate
CID 25101393
tert-butyl 4-[5-chloro-6-[(5-methylsulfonylindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate
CID 50996948
tert-butyl 4-[6-[2-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]piperidine-1-carboxylate
CID 123559658
tert-butyl 4-[6-[(4-methylsulfonylbenzoyl)amino]-3-pyridinyl]piperidine-1-carboxylate
CID 67083252
tert-butyl 4-(3-methylsulfonylphenyl)piperidine-1-carboxylate
CID 154721638
benzyl 4-[1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]piperazine-1-carboxylate
CID 66888717
tert-butyl 4-[5-[(5-methylsulfonylindol-1-yl)methyl]pyrazin-2-yl]piperidine-1-carboxylate
CID 53341488
8-[4-(1-ethylpiperidin-4-yl)anilino]-6-(5-methylsulfonyl-3-pyridinyl)-2H-2,7-naphthyridin-1-one
CID 66887444
tert-butyl 4-[1-[[5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidine-1-carboxylate
CID 131985319

Frequently Asked Questions

What is the IUPAC name of 1-[8-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-6-(4-methylsulfonylphenyl)-1-oxo-2,7-naphthyridin-2-yl]propane-2-sulfinic acid?
The IUPAC name of 1-[8-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-6-(4-methylsulfonylphenyl)-1-oxo-2,7-naphthyridin-2-yl]propane-2-sulfinic acid (CID 66888213) is 1-[8-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-6-(4-methylsulfonylphenyl)-1-oxo-2,7-naphthyridin-2-yl]propane-2-sulfinic acid.
What is the SMILES notation for 1-[8-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-6-(4-methylsulfonylphenyl)-1-oxo-2,7-naphthyridin-2-yl]propane-2-sulfinic acid?
The canonical SMILES for 1-[8-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-6-(4-methylsulfonylphenyl)-1-oxo-2,7-naphthyridin-2-yl]propane-2-sulfinic acid is CC(Cn1ccc2cc(-c3ccc(S(C)(=O)=O)cc3)nc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)c2c1=O)S(=O)O.
What is the InChIKey of 1-[8-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-6-(4-methylsulfonylphenyl)-1-oxo-2,7-naphthyridin-2-yl]propane-2-sulfinic acid?
The InChIKey is RNDSLABYVJZCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O7S2/c1-22(46(41)42)21-38-19-16-26-20-29(25-8-12-28(13-9-25)47(5,43)44)36-31(30(26)32(38)39)35-27-10-6-23(7-11-27)24-14-17-37(18-15-24)33(40)45-34(2,3)4/h6-13,16,19-20,22,24H,14-15,17-18,21H2,1-5H3,(H,35,36)(H,41,42).
What are the key properties of 1-[8-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-6-(4-methylsulfonylphenyl)-1-oxo-2,7-naphthyridin-2-yl]propane-2-sulfinic acid?
1-[8-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-6-(4-methylsulfonylphenyl)-1-oxo-2,7-naphthyridin-2-yl]propane-2-sulfinic acid has a molecular weight of 680.85 g/mol, XLogP of 5.94, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-6-(4-methylsulfonylphenyl)-1-oxo-2,7-naphthyridin-2-yl]propane-2-sulfinic acid is sourced from PubChem (CID 66888213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).