1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6-(oxolan-2-yl)isoquinoline-3-carboxamide

C29H29F2N5O2 — CID 167524034

IUPAC1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6-(oxolan-2-yl)isoquinoline-3-carboxamide
SMILESCNC(=O)c1cc2cc(C3CCCO3)ccc2c(N2CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)n1
InChIInChI=1S/C29H29F2N5O2/c1-32-29(37)24-13-19-11-18(26-6-4-10-38-26)7-8-21(19)28(34-24)36-9-3-5-17-12-22(20-15-33-35(2)16-20)23(27(30)31)14-25(17)36/h7-8,11-16,26-27H,3-6,9-10H2,1-2H3,(H,32,37)
InChIKeyZKNOVOSCADGCSR-UHFFFAOYSA-N
MW517.58 g/mol
LogP5.87
Rot. Bonds5

About 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6-(oxolan-2-yl)isoquinoline-3-carboxamide

1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6-(oxolan-2-yl)isoquinoline-3-carboxamide (PubChem CID 167524034) has the molecular formula C29H29F2N5O2 and a molecular weight of 517.58 g/mol. Its IUPAC name is 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6-(oxolan-2-yl)isoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6-(oxolan-2-yl)isoquinoline-3-carboxamide
PubChem CID167524034
Molecular FormulaC29H29F2N5O2
Molecular Weight517.58 g/mol
Exact Mass517.23
IUPAC Name1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6-(oxolan-2-yl)isoquinoline-3-carboxamide
SMILESCNC(=O)c1cc2cc(C3CCCO3)ccc2c(N2CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)n1
InChIInChI=1S/C29H29F2N5O2/c1-32-29(37)24-13-19-11-18(26-6-4-10-38-26)7-8-21(19)28(34-24)36-9-3-5-17-12-22(20-15-33-35(2)16-20)23(27(30)31)14-25(17)36/h7-8,11-16,26-27H,3-6,9-10H2,1-2H3,(H,32,37)
InChIKeyZKNOVOSCADGCSR-UHFFFAOYSA-N
XLogP5.87
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.58
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6-(oxolan-2-yl)isoquinoline-3-carboxamide?
The IUPAC name of 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6-(oxolan-2-yl)isoquinoline-3-carboxamide (CID 167524034) is 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6-(oxolan-2-yl)isoquinoline-3-carboxamide.
What is the SMILES notation for 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6-(oxolan-2-yl)isoquinoline-3-carboxamide?
The canonical SMILES for 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6-(oxolan-2-yl)isoquinoline-3-carboxamide is CNC(=O)c1cc2cc(C3CCCO3)ccc2c(N2CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)n1.
What is the InChIKey of 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6-(oxolan-2-yl)isoquinoline-3-carboxamide?
The InChIKey is ZKNOVOSCADGCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N5O2/c1-32-29(37)24-13-19-11-18(26-6-4-10-38-26)7-8-21(19)28(34-24)36-9-3-5-17-12-22(20-15-33-35(2)16-20)23(27(30)31)14-25(17)36/h7-8,11-16,26-27H,3-6,9-10H2,1-2H3,(H,32,37).
What are the key properties of 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6-(oxolan-2-yl)isoquinoline-3-carboxamide?
1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6-(oxolan-2-yl)isoquinoline-3-carboxamide has a molecular weight of 517.58 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6-(oxolan-2-yl)isoquinoline-3-carboxamide is sourced from PubChem (CID 167524034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).