4-[3-(3-chlorophenyl)-7-methoxy-2,4-dioxopyrimido[5,4-c]quinolin-1-yl]-N,N-diethylpiperidine-1-sulfonamide

C27H30ClN5O5S — CID 90465604

IUPAC4-[3-(3-chlorophenyl)-7-methoxy-2,4-dioxopyrimido[5,4-c]quinolin-1-yl]-N,N-diethylpiperidine-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCC(n2c(=O)n(-c3cccc(Cl)c3)c(=O)c3cnc4c(OC)cccc4c32)CC1
InChIInChI=1S/C27H30ClN5O5S/c1-4-30(5-2)39(36,37)31-14-12-19(13-15-31)32-25-21-10-7-11-23(38-3)24(21)29-17-22(25)26(34)33(27(32)35)20-9-6-8-18(28)16-20/h6-11,16-17,19H,4-5,12-15H2,1-3H3
InChIKeyUEECFWKJGWDDCW-UHFFFAOYSA-N
MW572.09 g/mol
LogP3.59
Rot. Bonds7

About 4-[3-(3-chlorophenyl)-7-methoxy-2,4-dioxopyrimido[5,4-c]quinolin-1-yl]-N,N-diethylpiperidine-1-sulfonamide

4-[3-(3-chlorophenyl)-7-methoxy-2,4-dioxopyrimido[5,4-c]quinolin-1-yl]-N,N-diethylpiperidine-1-sulfonamide (PubChem CID 90465604) has the molecular formula C27H30ClN5O5S and a molecular weight of 572.09 g/mol. Its IUPAC name is 4-[3-(3-chlorophenyl)-7-methoxy-2,4-dioxopyrimido[5,4-c]quinolin-1-yl]-N,N-diethylpiperidine-1-sulfonamide.

Molecular Properties

Compound Name4-[3-(3-chlorophenyl)-7-methoxy-2,4-dioxopyrimido[5,4-c]quinolin-1-yl]-N,N-diethylpiperidine-1-sulfonamide
PubChem CID90465604
Molecular FormulaC27H30ClN5O5S
Molecular Weight572.09 g/mol
Exact Mass571.17
IUPAC Name4-[3-(3-chlorophenyl)-7-methoxy-2,4-dioxopyrimido[5,4-c]quinolin-1-yl]-N,N-diethylpiperidine-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCC(n2c(=O)n(-c3cccc(Cl)c3)c(=O)c3cnc4c(OC)cccc4c32)CC1
InChIInChI=1S/C27H30ClN5O5S/c1-4-30(5-2)39(36,37)31-14-12-19(13-15-31)32-25-21-10-7-11-23(38-3)24(21)29-17-22(25)26(34)33(27(32)35)20-9-6-8-18(28)16-20/h6-11,16-17,19H,4-5,12-15H2,1-3H3
InChIKeyUEECFWKJGWDDCW-UHFFFAOYSA-N
XLogP3.59
TPSA106.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.09
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chlorophenyl)-7-methoxy-2,4-dioxopyrimido[5,4-c]quinolin-1-yl]-N,N-diethylpiperidine-1-sulfonamide?
The IUPAC name of 4-[3-(3-chlorophenyl)-7-methoxy-2,4-dioxopyrimido[5,4-c]quinolin-1-yl]-N,N-diethylpiperidine-1-sulfonamide (CID 90465604) is 4-[3-(3-chlorophenyl)-7-methoxy-2,4-dioxopyrimido[5,4-c]quinolin-1-yl]-N,N-diethylpiperidine-1-sulfonamide.
What is the SMILES notation for 4-[3-(3-chlorophenyl)-7-methoxy-2,4-dioxopyrimido[5,4-c]quinolin-1-yl]-N,N-diethylpiperidine-1-sulfonamide?
The canonical SMILES for 4-[3-(3-chlorophenyl)-7-methoxy-2,4-dioxopyrimido[5,4-c]quinolin-1-yl]-N,N-diethylpiperidine-1-sulfonamide is CCN(CC)S(=O)(=O)N1CCC(n2c(=O)n(-c3cccc(Cl)c3)c(=O)c3cnc4c(OC)cccc4c32)CC1.
What is the InChIKey of 4-[3-(3-chlorophenyl)-7-methoxy-2,4-dioxopyrimido[5,4-c]quinolin-1-yl]-N,N-diethylpiperidine-1-sulfonamide?
The InChIKey is UEECFWKJGWDDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O5S/c1-4-30(5-2)39(36,37)31-14-12-19(13-15-31)32-25-21-10-7-11-23(38-3)24(21)29-17-22(25)26(34)33(27(32)35)20-9-6-8-18(28)16-20/h6-11,16-17,19H,4-5,12-15H2,1-3H3.
What are the key properties of 4-[3-(3-chlorophenyl)-7-methoxy-2,4-dioxopyrimido[5,4-c]quinolin-1-yl]-N,N-diethylpiperidine-1-sulfonamide?
4-[3-(3-chlorophenyl)-7-methoxy-2,4-dioxopyrimido[5,4-c]quinolin-1-yl]-N,N-diethylpiperidine-1-sulfonamide has a molecular weight of 572.09 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chlorophenyl)-7-methoxy-2,4-dioxopyrimido[5,4-c]quinolin-1-yl]-N,N-diethylpiperidine-1-sulfonamide is sourced from PubChem (CID 90465604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).