1-[4-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]phenyl]-3-methoxyurea

C29H30FN5O2 — CID 140837076

IUPAC1-[4-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]phenyl]-3-methoxyurea
SMILESCONC(=O)Nc1ccc(-c2ccc3ncc(-c4cc(C)cc(F)c4)c(N4CCC(N)CC4)c3c2)cc1
InChIInChI=1S/C29H30FN5O2/c1-18-13-21(15-22(30)14-18)26-17-32-27-8-5-20(16-25(27)28(26)35-11-9-23(31)10-12-35)19-3-6-24(7-4-19)33-29(36)34-37-2/h3-8,13-17,23H,9-12,31H2,1-2H3,(H2,33,34,36)
InChIKeyROWRCTDRFOTHRH-UHFFFAOYSA-N
MW499.59 g/mol
LogP5.63
Rot. Bonds5

About 1-[4-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]phenyl]-3-methoxyurea

1-[4-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]phenyl]-3-methoxyurea (PubChem CID 140837076) has the molecular formula C29H30FN5O2 and a molecular weight of 499.59 g/mol. Its IUPAC name is 1-[4-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]phenyl]-3-methoxyurea.

Molecular Properties

Compound Name1-[4-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]phenyl]-3-methoxyurea
PubChem CID140837076
Molecular FormulaC29H30FN5O2
Molecular Weight499.59 g/mol
Exact Mass499.24
IUPAC Name1-[4-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]phenyl]-3-methoxyurea
SMILESCONC(=O)Nc1ccc(-c2ccc3ncc(-c4cc(C)cc(F)c4)c(N4CCC(N)CC4)c3c2)cc1
InChIInChI=1S/C29H30FN5O2/c1-18-13-21(15-22(30)14-18)26-17-32-27-8-5-20(16-25(27)28(26)35-11-9-23(31)10-12-35)19-3-6-24(7-4-19)33-29(36)34-37-2/h3-8,13-17,23H,9-12,31H2,1-2H3,(H2,33,34,36)
InChIKeyROWRCTDRFOTHRH-UHFFFAOYSA-N
XLogP5.63
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]phenyl]-3-methoxyurea?
The IUPAC name of 1-[4-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]phenyl]-3-methoxyurea (CID 140837076) is 1-[4-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]phenyl]-3-methoxyurea.
What is the SMILES notation for 1-[4-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]phenyl]-3-methoxyurea?
The canonical SMILES for 1-[4-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]phenyl]-3-methoxyurea is CONC(=O)Nc1ccc(-c2ccc3ncc(-c4cc(C)cc(F)c4)c(N4CCC(N)CC4)c3c2)cc1.
What is the InChIKey of 1-[4-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]phenyl]-3-methoxyurea?
The InChIKey is ROWRCTDRFOTHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O2/c1-18-13-21(15-22(30)14-18)26-17-32-27-8-5-20(16-25(27)28(26)35-11-9-23(31)10-12-35)19-3-6-24(7-4-19)33-29(36)34-37-2/h3-8,13-17,23H,9-12,31H2,1-2H3,(H2,33,34,36).
What are the key properties of 1-[4-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]phenyl]-3-methoxyurea?
1-[4-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]phenyl]-3-methoxyurea has a molecular weight of 499.59 g/mol, XLogP of 5.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]phenyl]-3-methoxyurea is sourced from PubChem (CID 140837076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).