4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-[3-[4-(cyclohexylmethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide

C38H49ClN8O4 — CID 142410706

IUPAC4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-[3-[4-(cyclohexylmethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4cc(OCCCN5CCN(CC6CCCCC6)CC5)c(C(N)=O)cc34)cc2Cl)n[nH]1
InChIInChI=1S/C38H49ClN8O4/c1-38(2,3)34-23-35(45-44-34)43-37(49)42-30-11-10-26(20-29(30)39)51-32-12-13-41-31-22-33(28(36(40)48)21-27(31)32)50-19-7-14-46-15-17-47(18-16-46)24-25-8-5-4-6-9-25/h10-13,20-23,25H,4-9,14-19,24H2,1-3H3,(H2,40,48)(H3,42,43,44,45,49)
InChIKeyDFWOVDPAPPDTBI-UHFFFAOYSA-N
MW717.32 g/mol
LogP7.41
Rot. Bonds12

About 4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-[3-[4-(cyclohexylmethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide

4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-[3-[4-(cyclohexylmethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide (PubChem CID 142410706) has the molecular formula C38H49ClN8O4 and a molecular weight of 717.32 g/mol. Its IUPAC name is 4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-[3-[4-(cyclohexylmethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide.

Molecular Properties

Compound Name4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-[3-[4-(cyclohexylmethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide
PubChem CID142410706
Molecular FormulaC38H49ClN8O4
Molecular Weight717.32 g/mol
Exact Mass716.36
IUPAC Name4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-[3-[4-(cyclohexylmethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4cc(OCCCN5CCN(CC6CCCCC6)CC5)c(C(N)=O)cc34)cc2Cl)n[nH]1
InChIInChI=1S/C38H49ClN8O4/c1-38(2,3)34-23-35(45-44-34)43-37(49)42-30-11-10-26(20-29(30)39)51-32-12-13-41-31-22-33(28(36(40)48)21-27(31)32)50-19-7-14-46-15-17-47(18-16-46)24-25-8-5-4-6-9-25/h10-13,20-23,25H,4-9,14-19,24H2,1-3H3,(H2,40,48)(H3,42,43,44,45,49)
InChIKeyDFWOVDPAPPDTBI-UHFFFAOYSA-N
XLogP7.41
TPSA150.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.32
LogP ≤ 57.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[2-chloro-4-[7-(2-piperidin-1-ylethoxy)quinolin-4-yl]oxyphenyl]urea
CID 155172666
4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N-(2-methoxyethyl)quinoline-6-carboxamide
CID 142410632
4-[3-chloro-4-[(5-propan-2-yl-1H-pyrazol-3-yl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 142410656
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(7-sulfanylheptoxy)quinoline-6-carboxamide
CID 155184854
4-[3-chloro-4-[(2-chloro-4-hydroxyphenyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 155291119
4-[3-chloro-4-[[(Z)-1-(cyclobutylamino)prop-1-enyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 145166651
4-[3-chloro-4-[(1,2,2,3,3-pentadeuteriocyclopropyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 162640491
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxylic acid
CID 58931191
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-(2-piperidin-1-ylethyl)quinoline-6-carboxamide
CID 58931180
1-[2-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea
CID 22667181
1-[2-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-propylurea
CID 22667116
1-[2-chloro-4-[6-methoxy-7-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea
CID 23022631

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-[3-[4-(cyclohexylmethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide?
The IUPAC name of 4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-[3-[4-(cyclohexylmethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide (CID 142410706) is 4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-[3-[4-(cyclohexylmethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide.
What is the SMILES notation for 4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-[3-[4-(cyclohexylmethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide?
The canonical SMILES for 4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-[3-[4-(cyclohexylmethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide is CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4cc(OCCCN5CCN(CC6CCCCC6)CC5)c(C(N)=O)cc34)cc2Cl)n[nH]1.
What is the InChIKey of 4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-[3-[4-(cyclohexylmethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide?
The InChIKey is DFWOVDPAPPDTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49ClN8O4/c1-38(2,3)34-23-35(45-44-34)43-37(49)42-30-11-10-26(20-29(30)39)51-32-12-13-41-31-22-33(28(36(40)48)21-27(31)32)50-19-7-14-46-15-17-47(18-16-46)24-25-8-5-4-6-9-25/h10-13,20-23,25H,4-9,14-19,24H2,1-3H3,(H2,40,48)(H3,42,43,44,45,49).
What are the key properties of 4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-[3-[4-(cyclohexylmethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide?
4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-[3-[4-(cyclohexylmethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide has a molecular weight of 717.32 g/mol, XLogP of 7.41, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-[3-[4-(cyclohexylmethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide is sourced from PubChem (CID 142410706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).