4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide

C32H33ClN6O4 — CID 171342126

IUPAC4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC45CC6CC(CC(C6)C4)C5)c(Cl)c3)c2cc1C(N)=O
InChIInChI=1S/C32H33ClN6O4/c1-39-16-23(31(41)37-32-13-17-7-18(14-32)9-19(8-17)15-32)30(38-39)36-25-4-3-20(10-24(25)33)43-27-5-6-35-26-12-28(42-2)22(29(34)40)11-21(26)27/h3-6,10-12,16-19H,7-9,13-15H2,1-2H3,(H2,34,40)(H,36,38)(H,37,41)
InChIKeyCGVVKONHMWIJNC-UHFFFAOYSA-N
MW601.11 g/mol
LogP5.96
Rot. Bonds8

About 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide

4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 171342126) has the molecular formula C32H33ClN6O4 and a molecular weight of 601.11 g/mol. Its IUPAC name is 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide
PubChem CID171342126
Molecular FormulaC32H33ClN6O4
Molecular Weight601.11 g/mol
Exact Mass600.23
IUPAC Name4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC45CC6CC(CC(C6)C4)C5)c(Cl)c3)c2cc1C(N)=O
InChIInChI=1S/C32H33ClN6O4/c1-39-16-23(31(41)37-32-13-17-7-18(14-32)9-19(8-17)15-32)30(38-39)36-25-4-3-20(10-24(25)33)43-27-5-6-35-26-12-28(42-2)22(29(34)40)11-21(26)27/h3-6,10-12,16-19H,7-9,13-15H2,1-2H3,(H2,34,40)(H,36,38)(H,37,41)
InChIKeyCGVVKONHMWIJNC-UHFFFAOYSA-N
XLogP5.96
TPSA133.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.11
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide with MolForge

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Related Compounds

CID 166177029
CID 166177029
CID 171343219
CID 171343219
CID 171344181
CID 171344181
CID 171344967
CID 171344967
CID 171345613
CID 171345613
CID 171345739
CID 171345739
CID 171345748
CID 171345748
CID 171347074
CID 171347074
CID 171348891
CID 171348891
CID 171348948
CID 171348948
CID 171349012
CID 171349012
CID 171349207
CID 171349207

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide (CID 171342126) is 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide is COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC45CC6CC(CC(C6)C4)C5)c(Cl)c3)c2cc1C(N)=O.
What is the InChIKey of 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide?
The InChIKey is CGVVKONHMWIJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN6O4/c1-39-16-23(31(41)37-32-13-17-7-18(14-32)9-19(8-17)15-32)30(38-39)36-25-4-3-20(10-24(25)33)43-27-5-6-35-26-12-28(42-2)22(29(34)40)11-21(26)27/h3-6,10-12,16-19H,7-9,13-15H2,1-2H3,(H2,34,40)(H,36,38)(H,37,41).
What are the key properties of 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide?
4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 601.11 g/mol, XLogP of 5.96, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 171342126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).