1-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]-3-methoxyurea

C29H29F2N5O3 — CID 140837089

IUPAC1-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]-3-methoxyurea
SMILESCONC(=O)Nc1c(F)cccc1-c1ccc2ncc(-c3cc(F)cc(OC)c3)c(N3CCC(N)CC3)c2c1
InChIInChI=1S/C29H29F2N5O3/c1-38-21-13-18(12-19(30)15-21)24-16-33-26-7-6-17(14-23(26)28(24)36-10-8-20(32)9-11-36)22-4-3-5-25(31)27(22)34-29(37)35-39-2/h3-7,12-16,20H,8-11,32H2,1-2H3,(H2,34,35,37)
InChIKeyPNTLAAZMRHODQL-UHFFFAOYSA-N
MW533.58 g/mol
LogP5.47
Rot. Bonds6

About 1-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]-3-methoxyurea

1-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]-3-methoxyurea (PubChem CID 140837089) has the molecular formula C29H29F2N5O3 and a molecular weight of 533.58 g/mol. Its IUPAC name is 1-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]-3-methoxyurea.

Molecular Properties

Compound Name1-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]-3-methoxyurea
PubChem CID140837089
Molecular FormulaC29H29F2N5O3
Molecular Weight533.58 g/mol
Exact Mass533.22
IUPAC Name1-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]-3-methoxyurea
SMILESCONC(=O)Nc1c(F)cccc1-c1ccc2ncc(-c3cc(F)cc(OC)c3)c(N3CCC(N)CC3)c2c1
InChIInChI=1S/C29H29F2N5O3/c1-38-21-13-18(12-19(30)15-21)24-16-33-26-7-6-17(14-23(26)28(24)36-10-8-20(32)9-11-36)22-4-3-5-25(31)27(22)34-29(37)35-39-2/h3-7,12-16,20H,8-11,32H2,1-2H3,(H2,34,35,37)
InChIKeyPNTLAAZMRHODQL-UHFFFAOYSA-N
XLogP5.47
TPSA101.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.58
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]-3-methoxyurea?
The IUPAC name of 1-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]-3-methoxyurea (CID 140837089) is 1-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]-3-methoxyurea.
What is the SMILES notation for 1-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]-3-methoxyurea?
The canonical SMILES for 1-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]-3-methoxyurea is CONC(=O)Nc1c(F)cccc1-c1ccc2ncc(-c3cc(F)cc(OC)c3)c(N3CCC(N)CC3)c2c1.
What is the InChIKey of 1-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]-3-methoxyurea?
The InChIKey is PNTLAAZMRHODQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N5O3/c1-38-21-13-18(12-19(30)15-21)24-16-33-26-7-6-17(14-23(26)28(24)36-10-8-20(32)9-11-36)22-4-3-5-25(31)27(22)34-29(37)35-39-2/h3-7,12-16,20H,8-11,32H2,1-2H3,(H2,34,35,37).
What are the key properties of 1-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]-3-methoxyurea?
1-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]-3-methoxyurea has a molecular weight of 533.58 g/mol, XLogP of 5.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]-3-methoxyurea is sourced from PubChem (CID 140837089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).