4-[4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1-methylpyrazol-3-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide

C31H34N6O4 — CID 171349012

IUPAC4-[4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1-methylpyrazol-3-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)N4CCCC5CCCCC54)cc3)c2cc1C(N)=O
InChIInChI=1S/C31H34N6O4/c1-36-18-24(31(39)37-15-5-7-19-6-3-4-8-26(19)37)30(35-36)34-20-9-11-21(12-10-20)41-27-13-14-33-25-17-28(40-2)23(29(32)38)16-22(25)27/h9-14,16-19,26H,3-8,15H2,1-2H3,(H2,32,38)(H,34,35)
InChIKeyRTWOTIDBMQUKBO-UHFFFAOYSA-N
MW554.65 g/mol
LogP5.41
Rot. Bonds7

About 4-[4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1-methylpyrazol-3-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide

4-[4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1-methylpyrazol-3-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 171349012) has the molecular formula C31H34N6O4 and a molecular weight of 554.65 g/mol. Its IUPAC name is 4-[4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1-methylpyrazol-3-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1-methylpyrazol-3-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
PubChem CID171349012
Molecular FormulaC31H34N6O4
Molecular Weight554.65 g/mol
Exact Mass554.26
IUPAC Name4-[4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1-methylpyrazol-3-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)N4CCCC5CCCCC54)cc3)c2cc1C(N)=O
InChIInChI=1S/C31H34N6O4/c1-36-18-24(31(39)37-15-5-7-19-6-3-4-8-26(19)37)30(35-36)34-20-9-11-21(12-10-20)41-27-13-14-33-25-17-28(40-2)23(29(32)38)16-22(25)27/h9-14,16-19,26H,3-8,15H2,1-2H3,(H2,32,38)(H,34,35)
InChIKeyRTWOTIDBMQUKBO-UHFFFAOYSA-N
XLogP5.41
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.65
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1-methylpyrazol-3-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide with MolForge

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Related Compounds

7-methoxy-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenoxy]quinoline-6-carboxamide
CID 134333891
N-cyclohexyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluoroanilino]-1-methylpyrazole-4-carboxamide
CID 139555505
2-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxyphenyl]acetic acid
CID 67304323
4-[4-amino-3-(fluoromethyl)phenoxy]-7-methoxyquinoline-6-carboxamide
CID 89132178
4-(3-acetamido-5-methoxyphenoxy)-7-methoxyquinoline-6-carboxamide
CID 166095714
4-[3-chloro-4-[[(Z)-1-(cyclobutylamino)prop-1-enyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 145166651
4-[[3-(3-hydroxypyrrolidine-1-carbonyl)-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide
CID 134333903
4-[4-amino-3-(trifluoromethyl)phenoxy]-7-methoxyquinoline-6-carboxamide
CID 22936372
4-[4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide
CID 58931475
(2S)-2-[[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 139350522
4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-(2-morpholin-4-ylethoxy)quinoline-6-carboxamide
CID 171344181
(4-methoxyphenyl) N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]carbamate
CID 58707724

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1-methylpyrazol-3-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1-methylpyrazol-3-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide (CID 171349012) is 4-[4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1-methylpyrazol-3-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1-methylpyrazol-3-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1-methylpyrazol-3-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide is COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)N4CCCC5CCCCC54)cc3)c2cc1C(N)=O.
What is the InChIKey of 4-[4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1-methylpyrazol-3-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The InChIKey is RTWOTIDBMQUKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O4/c1-36-18-24(31(39)37-15-5-7-19-6-3-4-8-26(19)37)30(35-36)34-20-9-11-21(12-10-20)41-27-13-14-33-25-17-28(40-2)23(29(32)38)16-22(25)27/h9-14,16-19,26H,3-8,15H2,1-2H3,(H2,32,38)(H,34,35).
What are the key properties of 4-[4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1-methylpyrazol-3-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?
4-[4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1-methylpyrazol-3-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 554.65 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1-methylpyrazol-3-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 171349012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).