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

C27H28ClN5O4 — CID 67250201

IUPAC4-[3-(3-chlorophenyl)-7-methoxy-2,4-dioxopyrimido[5,4-c]quinolin-1-yl]-N-propylpiperidine-1-carboxamide
SMILESCCCNC(=O)N1CCC(n2c(=O)n(-c3cccc(Cl)c3)c(=O)c3cnc4c(OC)cccc4c32)CC1
InChIInChI=1S/C27H28ClN5O4/c1-3-12-29-26(35)31-13-10-18(11-14-31)32-24-20-8-5-9-22(37-2)23(20)30-16-21(24)25(34)33(27(32)36)19-7-4-6-17(28)15-19/h4-9,15-16,18H,3,10-14H2,1-2H3,(H,29,35)
InChIKeyFGKMGHDXIMTHCP-UHFFFAOYSA-N
MW522.01 g/mol
LogP4.12
Rot. Bonds5

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

4-[3-(3-chlorophenyl)-7-methoxy-2,4-dioxopyrimido[5,4-c]quinolin-1-yl]-N-propylpiperidine-1-carboxamide (PubChem CID 67250201) has the molecular formula C27H28ClN5O4 and a molecular weight of 522.01 g/mol. Its IUPAC name is 4-[3-(3-chlorophenyl)-7-methoxy-2,4-dioxopyrimido[5,4-c]quinolin-1-yl]-N-propylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[3-(3-chlorophenyl)-7-methoxy-2,4-dioxopyrimido[5,4-c]quinolin-1-yl]-N-propylpiperidine-1-carboxamide
PubChem CID67250201
Molecular FormulaC27H28ClN5O4
Molecular Weight522.01 g/mol
Exact Mass521.18
IUPAC Name4-[3-(3-chlorophenyl)-7-methoxy-2,4-dioxopyrimido[5,4-c]quinolin-1-yl]-N-propylpiperidine-1-carboxamide
SMILESCCCNC(=O)N1CCC(n2c(=O)n(-c3cccc(Cl)c3)c(=O)c3cnc4c(OC)cccc4c32)CC1
InChIInChI=1S/C27H28ClN5O4/c1-3-12-29-26(35)31-13-10-18(11-14-31)32-24-20-8-5-9-22(37-2)23(20)30-16-21(24)25(34)33(27(32)36)19-7-4-6-17(28)15-19/h4-9,15-16,18H,3,10-14H2,1-2H3,(H,29,35)
InChIKeyFGKMGHDXIMTHCP-UHFFFAOYSA-N
XLogP4.12
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.01
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-propylpiperidine-1-carboxamide?
The IUPAC name of 4-[3-(3-chlorophenyl)-7-methoxy-2,4-dioxopyrimido[5,4-c]quinolin-1-yl]-N-propylpiperidine-1-carboxamide (CID 67250201) is 4-[3-(3-chlorophenyl)-7-methoxy-2,4-dioxopyrimido[5,4-c]quinolin-1-yl]-N-propylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[3-(3-chlorophenyl)-7-methoxy-2,4-dioxopyrimido[5,4-c]quinolin-1-yl]-N-propylpiperidine-1-carboxamide?
The canonical SMILES for 4-[3-(3-chlorophenyl)-7-methoxy-2,4-dioxopyrimido[5,4-c]quinolin-1-yl]-N-propylpiperidine-1-carboxamide is CCCNC(=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-propylpiperidine-1-carboxamide?
The InChIKey is FGKMGHDXIMTHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O4/c1-3-12-29-26(35)31-13-10-18(11-14-31)32-24-20-8-5-9-22(37-2)23(20)30-16-21(24)25(34)33(27(32)36)19-7-4-6-17(28)15-19/h4-9,15-16,18H,3,10-14H2,1-2H3,(H,29,35).
What are the key properties of 4-[3-(3-chlorophenyl)-7-methoxy-2,4-dioxopyrimido[5,4-c]quinolin-1-yl]-N-propylpiperidine-1-carboxamide?
4-[3-(3-chlorophenyl)-7-methoxy-2,4-dioxopyrimido[5,4-c]quinolin-1-yl]-N-propylpiperidine-1-carboxamide has a molecular weight of 522.01 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-propylpiperidine-1-carboxamide is sourced from PubChem (CID 67250201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).