7-(4-carbamoylpiperidin-1-yl)-1-cyclopropyl-6-fluoro-N-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide

C27H29FN4O4 — CID 57343013

IUPAC7-(4-carbamoylpiperidin-1-yl)-1-cyclopropyl-6-fluoro-N-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cn(C3CC3)c3cc(N4CCC(C(N)=O)CC4)c(F)cc3c2=O)cc1
InChIInChI=1S/C27H29FN4O4/c1-36-19-6-2-16(3-7-19)14-30-27(35)21-15-32(18-4-5-18)23-13-24(22(28)12-20(23)25(21)33)31-10-8-17(9-11-31)26(29)34/h2-3,6-7,12-13,15,17-18H,4-5,8-11,14H2,1H3,(H2,29,34)(H,30,35)
InChIKeyJJENUFJRYUNINA-UHFFFAOYSA-N
MW492.55 g/mol
LogP3.12
Rot. Bonds7

About 7-(4-carbamoylpiperidin-1-yl)-1-cyclopropyl-6-fluoro-N-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide

7-(4-carbamoylpiperidin-1-yl)-1-cyclopropyl-6-fluoro-N-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide (PubChem CID 57343013) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is 7-(4-carbamoylpiperidin-1-yl)-1-cyclopropyl-6-fluoro-N-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound Name7-(4-carbamoylpiperidin-1-yl)-1-cyclopropyl-6-fluoro-N-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide
PubChem CID57343013
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC Name7-(4-carbamoylpiperidin-1-yl)-1-cyclopropyl-6-fluoro-N-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cn(C3CC3)c3cc(N4CCC(C(N)=O)CC4)c(F)cc3c2=O)cc1
InChIInChI=1S/C27H29FN4O4/c1-36-19-6-2-16(3-7-19)14-30-27(35)21-15-32(18-4-5-18)23-13-24(22(28)12-20(23)25(21)33)31-10-8-17(9-11-31)26(29)34/h2-3,6-7,12-13,15,17-18H,4-5,8-11,14H2,1H3,(H2,29,34)(H,30,35)
InChIKeyJJENUFJRYUNINA-UHFFFAOYSA-N
XLogP3.12
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(4-carbamoylpiperidin-1-yl)-1-cyclopropyl-6-fluoro-N-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide?
The IUPAC name of 7-(4-carbamoylpiperidin-1-yl)-1-cyclopropyl-6-fluoro-N-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide (CID 57343013) is 7-(4-carbamoylpiperidin-1-yl)-1-cyclopropyl-6-fluoro-N-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for 7-(4-carbamoylpiperidin-1-yl)-1-cyclopropyl-6-fluoro-N-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide?
The canonical SMILES for 7-(4-carbamoylpiperidin-1-yl)-1-cyclopropyl-6-fluoro-N-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide is COc1ccc(CNC(=O)c2cn(C3CC3)c3cc(N4CCC(C(N)=O)CC4)c(F)cc3c2=O)cc1.
What is the InChIKey of 7-(4-carbamoylpiperidin-1-yl)-1-cyclopropyl-6-fluoro-N-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide?
The InChIKey is JJENUFJRYUNINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-36-19-6-2-16(3-7-19)14-30-27(35)21-15-32(18-4-5-18)23-13-24(22(28)12-20(23)25(21)33)31-10-8-17(9-11-31)26(29)34/h2-3,6-7,12-13,15,17-18H,4-5,8-11,14H2,1H3,(H2,29,34)(H,30,35).
What are the key properties of 7-(4-carbamoylpiperidin-1-yl)-1-cyclopropyl-6-fluoro-N-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide?
7-(4-carbamoylpiperidin-1-yl)-1-cyclopropyl-6-fluoro-N-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide has a molecular weight of 492.55 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-carbamoylpiperidin-1-yl)-1-cyclopropyl-6-fluoro-N-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 57343013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).