N-[3-[4-[3-[bis[(4-methoxyphenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine

C35H44ClN5O2 — CID 11017461

IUPACN-[3-[4-[3-[bis[(4-methoxyphenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine
SMILESCOc1ccc(CN(CCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C35H44ClN5O2/c1-42-31-10-5-28(6-11-31)26-41(27-29-7-12-32(43-2)13-8-29)20-4-19-40-23-21-39(22-24-40)18-3-16-37-34-15-17-38-35-25-30(36)9-14-33(34)35/h5-15,17,25H,3-4,16,18-24,26-27H2,1-2H3,(H,37,38)
InChIKeyNUTZRFPWLBDYEB-UHFFFAOYSA-N
MW602.22 g/mol
LogP6.42
Rot. Bonds15

About N-[3-[4-[3-[bis[(4-methoxyphenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine

N-[3-[4-[3-[bis[(4-methoxyphenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine (PubChem CID 11017461) has the molecular formula C35H44ClN5O2 and a molecular weight of 602.22 g/mol. Its IUPAC name is N-[3-[4-[3-[bis[(4-methoxyphenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine.

Molecular Properties

Compound NameN-[3-[4-[3-[bis[(4-methoxyphenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine
PubChem CID11017461
Molecular FormulaC35H44ClN5O2
Molecular Weight602.22 g/mol
Exact Mass601.32
IUPAC NameN-[3-[4-[3-[bis[(4-methoxyphenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine
SMILESCOc1ccc(CN(CCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C35H44ClN5O2/c1-42-31-10-5-28(6-11-31)26-41(27-29-7-12-32(43-2)13-8-29)20-4-19-40-23-21-39(22-24-40)18-3-16-37-34-15-17-38-35-25-30(36)9-14-33(34)35/h5-15,17,25H,3-4,16,18-24,26-27H2,1-2H3,(H,37,38)
InChIKeyNUTZRFPWLBDYEB-UHFFFAOYSA-N
XLogP6.42
TPSA53.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.22
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[3-[4-[3-[bis[(4-methoxyphenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine?
The IUPAC name of N-[3-[4-[3-[bis[(4-methoxyphenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine (CID 11017461) is N-[3-[4-[3-[bis[(4-methoxyphenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine.
What is the SMILES notation for N-[3-[4-[3-[bis[(4-methoxyphenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine?
The canonical SMILES for N-[3-[4-[3-[bis[(4-methoxyphenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine is COc1ccc(CN(CCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)Cc2ccc(OC)cc2)cc1.
What is the InChIKey of N-[3-[4-[3-[bis[(4-methoxyphenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine?
The InChIKey is NUTZRFPWLBDYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44ClN5O2/c1-42-31-10-5-28(6-11-31)26-41(27-29-7-12-32(43-2)13-8-29)20-4-19-40-23-21-39(22-24-40)18-3-16-37-34-15-17-38-35-25-30(36)9-14-33(34)35/h5-15,17,25H,3-4,16,18-24,26-27H2,1-2H3,(H,37,38).
What are the key properties of N-[3-[4-[3-[bis[(4-methoxyphenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine?
N-[3-[4-[3-[bis[(4-methoxyphenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine has a molecular weight of 602.22 g/mol, XLogP of 6.42, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[3-[bis[(4-methoxyphenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine is sourced from PubChem (CID 11017461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).