2-[4-[7-(difluoromethyl)-1-[3-(dimethylamino)-5-methoxy-2-[(Z)-2-methyl-3-oxoprop-1-enyl]phenyl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]-3-methylbutanoic acid

C31H36F2N4O4 — CID 177223906

IUPAC2-[4-[7-(difluoromethyl)-1-[3-(dimethylamino)-5-methoxy-2-[(Z)-2-methyl-3-oxoprop-1-enyl]phenyl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]-3-methylbutanoic acid
SMILESCOc1cc(N(C)C)c(/C=C(/C)C=O)c(N2CCCc3cc(-c4cnn(C(C(=O)O)C(C)C)c4)c(C(F)F)cc32)c1
InChIInChI=1S/C31H36F2N4O4/c1-18(2)29(31(39)40)37-16-21(15-34-37)23-11-20-8-7-9-36(26(20)14-24(23)30(32)33)28-13-22(41-6)12-27(35(4)5)25(28)10-19(3)17-38/h10-18,29-30H,7-9H2,1-6H3,(H,39,40)/b19-10-
InChIKeyZXQSQXMNSDLOSN-GRSHGNNSSA-N
MW566.65 g/mol
LogP6.53
Rot. Bonds10

About 2-[4-[7-(difluoromethyl)-1-[3-(dimethylamino)-5-methoxy-2-[(Z)-2-methyl-3-oxoprop-1-enyl]phenyl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]-3-methylbutanoic acid

2-[4-[7-(difluoromethyl)-1-[3-(dimethylamino)-5-methoxy-2-[(Z)-2-methyl-3-oxoprop-1-enyl]phenyl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]-3-methylbutanoic acid (PubChem CID 177223906) has the molecular formula C31H36F2N4O4 and a molecular weight of 566.65 g/mol. Its IUPAC name is 2-[4-[7-(difluoromethyl)-1-[3-(dimethylamino)-5-methoxy-2-[(Z)-2-methyl-3-oxoprop-1-enyl]phenyl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[4-[7-(difluoromethyl)-1-[3-(dimethylamino)-5-methoxy-2-[(Z)-2-methyl-3-oxoprop-1-enyl]phenyl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]-3-methylbutanoic acid
PubChem CID177223906
Molecular FormulaC31H36F2N4O4
Molecular Weight566.65 g/mol
Exact Mass566.27
IUPAC Name2-[4-[7-(difluoromethyl)-1-[3-(dimethylamino)-5-methoxy-2-[(Z)-2-methyl-3-oxoprop-1-enyl]phenyl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]-3-methylbutanoic acid
SMILESCOc1cc(N(C)C)c(/C=C(/C)C=O)c(N2CCCc3cc(-c4cnn(C(C(=O)O)C(C)C)c4)c(C(F)F)cc32)c1
InChIInChI=1S/C31H36F2N4O4/c1-18(2)29(31(39)40)37-16-21(15-34-37)23-11-20-8-7-9-36(26(20)14-24(23)30(32)33)28-13-22(41-6)12-27(35(4)5)25(28)10-19(3)17-38/h10-18,29-30H,7-9H2,1-6H3,(H,39,40)/b19-10-
InChIKeyZXQSQXMNSDLOSN-GRSHGNNSSA-N
XLogP6.53
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.65
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(difluoromethyl)-1-[3-(dimethylamino)-5-methoxy-2-[(Z)-2-methyl-3-oxoprop-1-enyl]phenyl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]-3-methylbutanoic acid?
The IUPAC name of 2-[4-[7-(difluoromethyl)-1-[3-(dimethylamino)-5-methoxy-2-[(Z)-2-methyl-3-oxoprop-1-enyl]phenyl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]-3-methylbutanoic acid (CID 177223906) is 2-[4-[7-(difluoromethyl)-1-[3-(dimethylamino)-5-methoxy-2-[(Z)-2-methyl-3-oxoprop-1-enyl]phenyl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[4-[7-(difluoromethyl)-1-[3-(dimethylamino)-5-methoxy-2-[(Z)-2-methyl-3-oxoprop-1-enyl]phenyl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]-3-methylbutanoic acid?
The canonical SMILES for 2-[4-[7-(difluoromethyl)-1-[3-(dimethylamino)-5-methoxy-2-[(Z)-2-methyl-3-oxoprop-1-enyl]phenyl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]-3-methylbutanoic acid is COc1cc(N(C)C)c(/C=C(/C)C=O)c(N2CCCc3cc(-c4cnn(C(C(=O)O)C(C)C)c4)c(C(F)F)cc32)c1.
What is the InChIKey of 2-[4-[7-(difluoromethyl)-1-[3-(dimethylamino)-5-methoxy-2-[(Z)-2-methyl-3-oxoprop-1-enyl]phenyl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]-3-methylbutanoic acid?
The InChIKey is ZXQSQXMNSDLOSN-GRSHGNNSSA-N. The full InChI is InChI=1S/C31H36F2N4O4/c1-18(2)29(31(39)40)37-16-21(15-34-37)23-11-20-8-7-9-36(26(20)14-24(23)30(32)33)28-13-22(41-6)12-27(35(4)5)25(28)10-19(3)17-38/h10-18,29-30H,7-9H2,1-6H3,(H,39,40)/b19-10-.
What are the key properties of 2-[4-[7-(difluoromethyl)-1-[3-(dimethylamino)-5-methoxy-2-[(Z)-2-methyl-3-oxoprop-1-enyl]phenyl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]-3-methylbutanoic acid?
2-[4-[7-(difluoromethyl)-1-[3-(dimethylamino)-5-methoxy-2-[(Z)-2-methyl-3-oxoprop-1-enyl]phenyl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]-3-methylbutanoic acid has a molecular weight of 566.65 g/mol, XLogP of 6.53, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-(difluoromethyl)-1-[3-(dimethylamino)-5-methoxy-2-[(Z)-2-methyl-3-oxoprop-1-enyl]phenyl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 177223906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).