7-[3-(4-tert-butylpiperazin-1-yl)propoxy]-4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]quinoline-6-carboxamide

C38H48ClN5O4 — CID 159284855

IUPAC7-[3-(4-tert-butylpiperazin-1-yl)propoxy]-4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]quinoline-6-carboxamide
SMILESCC(C)(C)C1=NCC(CC(=O)Cc2ccc(Oc3ccnc4cc(OCCCN5CCN(C(C)(C)C)CC5)c(C(N)=O)cc34)cc2Cl)=C1
InChIInChI=1S/C38H48ClN5O4/c1-37(2,3)35-19-25(24-42-35)18-27(45)20-26-8-9-28(21-31(26)39)48-33-10-11-41-32-23-34(30(36(40)46)22-29(32)33)47-17-7-12-43-13-15-44(16-14-43)38(4,5)6/h8-11,19,21-23H,7,12-18,20,24H2,1-6H3,(H2,40,46)
InChIKeyKZJPMOJPANTDRK-UHFFFAOYSA-N
MW674.29 g/mol
LogP6.89
Rot. Bonds12

About 7-[3-(4-tert-butylpiperazin-1-yl)propoxy]-4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]quinoline-6-carboxamide

7-[3-(4-tert-butylpiperazin-1-yl)propoxy]-4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]quinoline-6-carboxamide (PubChem CID 159284855) has the molecular formula C38H48ClN5O4 and a molecular weight of 674.29 g/mol. Its IUPAC name is 7-[3-(4-tert-butylpiperazin-1-yl)propoxy]-4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]quinoline-6-carboxamide.

Molecular Properties

Compound Name7-[3-(4-tert-butylpiperazin-1-yl)propoxy]-4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]quinoline-6-carboxamide
PubChem CID159284855
Molecular FormulaC38H48ClN5O4
Molecular Weight674.29 g/mol
Exact Mass673.34
IUPAC Name7-[3-(4-tert-butylpiperazin-1-yl)propoxy]-4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]quinoline-6-carboxamide
SMILESCC(C)(C)C1=NCC(CC(=O)Cc2ccc(Oc3ccnc4cc(OCCCN5CCN(C(C)(C)C)CC5)c(C(N)=O)cc34)cc2Cl)=C1
InChIInChI=1S/C38H48ClN5O4/c1-37(2,3)35-19-25(24-42-35)18-27(45)20-26-8-9-28(21-31(26)39)48-33-10-11-41-32-23-34(30(36(40)46)22-29(32)33)47-17-7-12-43-13-15-44(16-14-43)38(4,5)6/h8-11,19,21-23H,7,12-18,20,24H2,1-6H3,(H2,40,46)
InChIKeyKZJPMOJPANTDRK-UHFFFAOYSA-N
XLogP6.89
TPSA110.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.29
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(4-tert-butylpiperazin-1-yl)propoxy]-4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]quinoline-6-carboxamide?
The IUPAC name of 7-[3-(4-tert-butylpiperazin-1-yl)propoxy]-4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]quinoline-6-carboxamide (CID 159284855) is 7-[3-(4-tert-butylpiperazin-1-yl)propoxy]-4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]quinoline-6-carboxamide.
What is the SMILES notation for 7-[3-(4-tert-butylpiperazin-1-yl)propoxy]-4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]quinoline-6-carboxamide?
The canonical SMILES for 7-[3-(4-tert-butylpiperazin-1-yl)propoxy]-4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]quinoline-6-carboxamide is CC(C)(C)C1=NCC(CC(=O)Cc2ccc(Oc3ccnc4cc(OCCCN5CCN(C(C)(C)C)CC5)c(C(N)=O)cc34)cc2Cl)=C1.
What is the InChIKey of 7-[3-(4-tert-butylpiperazin-1-yl)propoxy]-4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]quinoline-6-carboxamide?
The InChIKey is KZJPMOJPANTDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48ClN5O4/c1-37(2,3)35-19-25(24-42-35)18-27(45)20-26-8-9-28(21-31(26)39)48-33-10-11-41-32-23-34(30(36(40)46)22-29(32)33)47-17-7-12-43-13-15-44(16-14-43)38(4,5)6/h8-11,19,21-23H,7,12-18,20,24H2,1-6H3,(H2,40,46).
What are the key properties of 7-[3-(4-tert-butylpiperazin-1-yl)propoxy]-4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]quinoline-6-carboxamide?
7-[3-(4-tert-butylpiperazin-1-yl)propoxy]-4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]quinoline-6-carboxamide has a molecular weight of 674.29 g/mol, XLogP of 6.89, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4-tert-butylpiperazin-1-yl)propoxy]-4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]quinoline-6-carboxamide is sourced from PubChem (CID 159284855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).