6,8-dimethyl-N-[4-[2-(2-methylprop-1-enoxy)prop-2-enylcarbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide

C31H30N4O3 — CID 177320161

IUPAC6,8-dimethyl-N-[4-[2-(2-methylprop-1-enoxy)prop-2-enylcarbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide
SMILESC=C(CNC(=O)c1ccc(NC(=O)c2cc(-c3cccnc3)nc3c(C)cc(C)cc23)cc1)OC=C(C)C
InChIInChI=1S/C31H30N4O3/c1-19(2)18-38-22(5)16-33-30(36)23-8-10-25(11-9-23)34-31(37)27-15-28(24-7-6-12-32-17-24)35-29-21(4)13-20(3)14-26(27)29/h6-15,17-18H,5,16H2,1-4H3,(H,33,36)(H,34,37)
InChIKeyNIEWPMBWXWKICC-UHFFFAOYSA-N
MW506.61 g/mol
LogP6.35
Rot. Bonds8

About 6,8-dimethyl-N-[4-[2-(2-methylprop-1-enoxy)prop-2-enylcarbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide

6,8-dimethyl-N-[4-[2-(2-methylprop-1-enoxy)prop-2-enylcarbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide (PubChem CID 177320161) has the molecular formula C31H30N4O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is 6,8-dimethyl-N-[4-[2-(2-methylprop-1-enoxy)prop-2-enylcarbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide.

Molecular Properties

Compound Name6,8-dimethyl-N-[4-[2-(2-methylprop-1-enoxy)prop-2-enylcarbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide
PubChem CID177320161
Molecular FormulaC31H30N4O3
Molecular Weight506.61 g/mol
Exact Mass506.23
IUPAC Name6,8-dimethyl-N-[4-[2-(2-methylprop-1-enoxy)prop-2-enylcarbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide
SMILESC=C(CNC(=O)c1ccc(NC(=O)c2cc(-c3cccnc3)nc3c(C)cc(C)cc23)cc1)OC=C(C)C
InChIInChI=1S/C31H30N4O3/c1-19(2)18-38-22(5)16-33-30(36)23-8-10-25(11-9-23)34-31(37)27-15-28(24-7-6-12-32-17-24)35-29-21(4)13-20(3)14-26(27)29/h6-15,17-18H,5,16H2,1-4H3,(H,33,36)(H,34,37)
InChIKeyNIEWPMBWXWKICC-UHFFFAOYSA-N
XLogP6.35
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(2-ethenylsulfanyl-3-methylbut-2-enyl)carbamoyl]phenyl]-6,8-dimethyl-2-pyridin-3-ylquinoline-4-carboxamide
CID 177320110
N-[4-[[(Z)-5-amino-3-oxohex-4-enyl]carbamoyl]phenyl]-6,8-dimethyl-2-pyridin-3-ylquinoline-4-carboxamide
CID 177320068
6,8-dimethyl-N-[4-[[3-methyl-2-(2-methylbutylideneamino)but-2-enyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide
CID 177320150
N-[4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylcarbamoyl]phenyl]-6,8-dimethyl-2-pyridin-3-ylquinoline-4-carboxamide
CID 177319993
6,8-dimethyl-N-[4-[3-(5-methyl-1,3-oxazol-2-yl)propylcarbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide
CID 177320073
6,8-dimethyl-N-[4-[methyl-[5-methyl-4-[(Z)-prop-1-enoxy]hex-4-enyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide
CID 177320016
CID 177319650
CID 177319650
2-(2-chlorophenyl)-N-[4-(2-hydroxyprop-2-enylcarbamoyl)phenyl]-6,8-dimethylquinoline-4-carboxamide
CID 177319795
6,8-dimethyl-N-[4-[methyl-[6-methyl-5-[(Z)-prop-1-enoxy]hept-5-enyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide
CID 177320155
ethyl 4-[[2-(3-methoxyphenyl)-6,8-dimethylquinoline-4-carbonyl]amino]benzoate
CID 19647745
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-6,8-dimethyl-2-pyridin-3-ylquinoline-4-carboxamide
CID 1261290
2-(4-chlorophenyl)-6,8-dimethyl-N-(4-phenoxyphenyl)quinoline-4-carboxamide
CID 9497835

Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-N-[4-[2-(2-methylprop-1-enoxy)prop-2-enylcarbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide?
The IUPAC name of 6,8-dimethyl-N-[4-[2-(2-methylprop-1-enoxy)prop-2-enylcarbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide (CID 177320161) is 6,8-dimethyl-N-[4-[2-(2-methylprop-1-enoxy)prop-2-enylcarbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide.
What is the SMILES notation for 6,8-dimethyl-N-[4-[2-(2-methylprop-1-enoxy)prop-2-enylcarbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide?
The canonical SMILES for 6,8-dimethyl-N-[4-[2-(2-methylprop-1-enoxy)prop-2-enylcarbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide is C=C(CNC(=O)c1ccc(NC(=O)c2cc(-c3cccnc3)nc3c(C)cc(C)cc23)cc1)OC=C(C)C.
What is the InChIKey of 6,8-dimethyl-N-[4-[2-(2-methylprop-1-enoxy)prop-2-enylcarbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide?
The InChIKey is NIEWPMBWXWKICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O3/c1-19(2)18-38-22(5)16-33-30(36)23-8-10-25(11-9-23)34-31(37)27-15-28(24-7-6-12-32-17-24)35-29-21(4)13-20(3)14-26(27)29/h6-15,17-18H,5,16H2,1-4H3,(H,33,36)(H,34,37).
What are the key properties of 6,8-dimethyl-N-[4-[2-(2-methylprop-1-enoxy)prop-2-enylcarbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide?
6,8-dimethyl-N-[4-[2-(2-methylprop-1-enoxy)prop-2-enylcarbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide has a molecular weight of 506.61 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethyl-N-[4-[2-(2-methylprop-1-enoxy)prop-2-enylcarbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide is sourced from PubChem (CID 177320161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).