N-cyclopropyl-1-(1,3-dioxolan-2-ylmethyl)-7-methyl-2-oxoquinoline-4-carboxamide;1-(1,3-dioxolan-2-ylmethyl)-7-methyl-2-oxoquinoline-4-carboxylic acid

C33H35N3O9 — CID 158351827

IUPACN-cyclopropyl-1-(1,3-dioxolan-2-ylmethyl)-7-methyl-2-oxoquinoline-4-carboxamide;1-(1,3-dioxolan-2-ylmethyl)-7-methyl-2-oxoquinoline-4-carboxylic acid
SMILESCc1ccc2c(C(=O)NC3CC3)cc(=O)n(CC3OCCO3)c2c1.Cc1ccc2c(C(=O)O)cc(=O)n(CC3OCCO3)c2c1
InChIInChI=1S/C18H20N2O4.C15H15NO5/c1-11-2-5-13-14(18(22)19-12-3-4-12)9-16(21)20(15(13)8-11)10-17-23-6-7-24-17;1-9-2-3-10-11(15(18)19)7-13(17)16(12(10)6-9)8-14-20-4-5-21-14/h2,5,8-9,12,17H,3-4,6-7,10H2,1H3,(H,19,22);2-3,6-7,14H,4-5,8H2,1H3,(H,18,19)
InChIKeyGSKIBBNCESRPQI-UHFFFAOYSA-N
MW617.66 g/mol
LogP2.96
Rot. Bonds7

About N-cyclopropyl-1-(1,3-dioxolan-2-ylmethyl)-7-methyl-2-oxoquinoline-4-carboxamide;1-(1,3-dioxolan-2-ylmethyl)-7-methyl-2-oxoquinoline-4-carboxylic acid

N-cyclopropyl-1-(1,3-dioxolan-2-ylmethyl)-7-methyl-2-oxoquinoline-4-carboxamide;1-(1,3-dioxolan-2-ylmethyl)-7-methyl-2-oxoquinoline-4-carboxylic acid (PubChem CID 158351827) has the molecular formula C33H35N3O9 and a molecular weight of 617.66 g/mol. Its IUPAC name is N-cyclopropyl-1-(1,3-dioxolan-2-ylmethyl)-7-methyl-2-oxoquinoline-4-carboxamide;1-(1,3-dioxolan-2-ylmethyl)-7-methyl-2-oxoquinoline-4-carboxylic acid.

Molecular Properties

Compound NameN-cyclopropyl-1-(1,3-dioxolan-2-ylmethyl)-7-methyl-2-oxoquinoline-4-carboxamide;1-(1,3-dioxolan-2-ylmethyl)-7-methyl-2-oxoquinoline-4-carboxylic acid
PubChem CID158351827
Molecular FormulaC33H35N3O9
Molecular Weight617.66 g/mol
Exact Mass617.24
IUPAC NameN-cyclopropyl-1-(1,3-dioxolan-2-ylmethyl)-7-methyl-2-oxoquinoline-4-carboxamide;1-(1,3-dioxolan-2-ylmethyl)-7-methyl-2-oxoquinoline-4-carboxylic acid
SMILESCc1ccc2c(C(=O)NC3CC3)cc(=O)n(CC3OCCO3)c2c1.Cc1ccc2c(C(=O)O)cc(=O)n(CC3OCCO3)c2c1
InChIInChI=1S/C18H20N2O4.C15H15NO5/c1-11-2-5-13-14(18(22)19-12-3-4-12)9-16(21)20(15(13)8-11)10-17-23-6-7-24-17;1-9-2-3-10-11(15(18)19)7-13(17)16(12(10)6-9)8-14-20-4-5-21-14/h2,5,8-9,12,17H,3-4,6-7,10H2,1H3,(H,19,22);2-3,6-7,14H,4-5,8H2,1H3,(H,18,19)
InChIKeyGSKIBBNCESRPQI-UHFFFAOYSA-N
XLogP2.96
TPSA147.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.66
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-1-(1,3-dioxolan-2-ylmethyl)-7-methyl-2-oxoquinoline-4-carboxamide;1-(1,3-dioxolan-2-ylmethyl)-7-methyl-2-oxoquinoline-4-carboxylic acid?
The IUPAC name of N-cyclopropyl-1-(1,3-dioxolan-2-ylmethyl)-7-methyl-2-oxoquinoline-4-carboxamide;1-(1,3-dioxolan-2-ylmethyl)-7-methyl-2-oxoquinoline-4-carboxylic acid (CID 158351827) is N-cyclopropyl-1-(1,3-dioxolan-2-ylmethyl)-7-methyl-2-oxoquinoline-4-carboxamide;1-(1,3-dioxolan-2-ylmethyl)-7-methyl-2-oxoquinoline-4-carboxylic acid.
What is the SMILES notation for N-cyclopropyl-1-(1,3-dioxolan-2-ylmethyl)-7-methyl-2-oxoquinoline-4-carboxamide;1-(1,3-dioxolan-2-ylmethyl)-7-methyl-2-oxoquinoline-4-carboxylic acid?
The canonical SMILES for N-cyclopropyl-1-(1,3-dioxolan-2-ylmethyl)-7-methyl-2-oxoquinoline-4-carboxamide;1-(1,3-dioxolan-2-ylmethyl)-7-methyl-2-oxoquinoline-4-carboxylic acid is Cc1ccc2c(C(=O)NC3CC3)cc(=O)n(CC3OCCO3)c2c1.Cc1ccc2c(C(=O)O)cc(=O)n(CC3OCCO3)c2c1.
What is the InChIKey of N-cyclopropyl-1-(1,3-dioxolan-2-ylmethyl)-7-methyl-2-oxoquinoline-4-carboxamide;1-(1,3-dioxolan-2-ylmethyl)-7-methyl-2-oxoquinoline-4-carboxylic acid?
The InChIKey is GSKIBBNCESRPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4.C15H15NO5/c1-11-2-5-13-14(18(22)19-12-3-4-12)9-16(21)20(15(13)8-11)10-17-23-6-7-24-17;1-9-2-3-10-11(15(18)19)7-13(17)16(12(10)6-9)8-14-20-4-5-21-14/h2,5,8-9,12,17H,3-4,6-7,10H2,1H3,(H,19,22);2-3,6-7,14H,4-5,8H2,1H3,(H,18,19).
What are the key properties of N-cyclopropyl-1-(1,3-dioxolan-2-ylmethyl)-7-methyl-2-oxoquinoline-4-carboxamide;1-(1,3-dioxolan-2-ylmethyl)-7-methyl-2-oxoquinoline-4-carboxylic acid?
N-cyclopropyl-1-(1,3-dioxolan-2-ylmethyl)-7-methyl-2-oxoquinoline-4-carboxamide;1-(1,3-dioxolan-2-ylmethyl)-7-methyl-2-oxoquinoline-4-carboxylic acid has a molecular weight of 617.66 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-1-(1,3-dioxolan-2-ylmethyl)-7-methyl-2-oxoquinoline-4-carboxamide;1-(1,3-dioxolan-2-ylmethyl)-7-methyl-2-oxoquinoline-4-carboxylic acid is sourced from PubChem (CID 158351827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).