N-[3-[4-[(4-aminocyclohexa-1,5-dien-1-yl)methyl-[(4-aminophenyl)methyl]amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;ethane

C33H45ClN6 — CID 143278301

IUPACN-[3-[4-[(4-aminocyclohexa-1,5-dien-1-yl)methyl-[(4-aminophenyl)methyl]amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;ethane
SMILESCC.Nc1ccc(CN(CC2=CCC(N)C=C2)C2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)cc1
InChIInChI=1S/C31H39ClN6.C2H6/c32-25-6-11-29-30(12-16-36-31(29)20-25)35-15-1-17-37-18-13-28(14-19-37)38(21-23-2-7-26(33)8-3-23)22-24-4-9-27(34)10-5-24;1-2/h2-9,11-12,16,20,27-28H,1,10,13-15,17-19,21-22,33-34H2,(H,35,36);1-2H3
InChIKeyXTRFJKBFAAPVQI-UHFFFAOYSA-N
MW561.22 g/mol
LogP6.48
Rot. Bonds10

About N-[3-[4-[(4-aminocyclohexa-1,5-dien-1-yl)methyl-[(4-aminophenyl)methyl]amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;ethane

N-[3-[4-[(4-aminocyclohexa-1,5-dien-1-yl)methyl-[(4-aminophenyl)methyl]amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;ethane (PubChem CID 143278301) has the molecular formula C33H45ClN6 and a molecular weight of 561.22 g/mol. Its IUPAC name is N-[3-[4-[(4-aminocyclohexa-1,5-dien-1-yl)methyl-[(4-aminophenyl)methyl]amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;ethane.

Molecular Properties

Compound NameN-[3-[4-[(4-aminocyclohexa-1,5-dien-1-yl)methyl-[(4-aminophenyl)methyl]amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;ethane
PubChem CID143278301
Molecular FormulaC33H45ClN6
Molecular Weight561.22 g/mol
Exact Mass560.34
IUPAC NameN-[3-[4-[(4-aminocyclohexa-1,5-dien-1-yl)methyl-[(4-aminophenyl)methyl]amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;ethane
SMILESCC.Nc1ccc(CN(CC2=CCC(N)C=C2)C2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)cc1
InChIInChI=1S/C31H39ClN6.C2H6/c32-25-6-11-29-30(12-16-36-31(29)20-25)35-15-1-17-37-18-13-28(14-19-37)38(21-23-2-7-26(33)8-3-23)22-24-4-9-27(34)10-5-24;1-2/h2-9,11-12,16,20,27-28H,1,10,13-15,17-19,21-22,33-34H2,(H,35,36);1-2H3
InChIKeyXTRFJKBFAAPVQI-UHFFFAOYSA-N
XLogP6.48
TPSA83.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.22
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(4-aminocyclohexa-1,5-dien-1-yl)methyl-[(4-aminophenyl)methyl]amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;ethane?
The IUPAC name of N-[3-[4-[(4-aminocyclohexa-1,5-dien-1-yl)methyl-[(4-aminophenyl)methyl]amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;ethane (CID 143278301) is N-[3-[4-[(4-aminocyclohexa-1,5-dien-1-yl)methyl-[(4-aminophenyl)methyl]amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;ethane.
What is the SMILES notation for N-[3-[4-[(4-aminocyclohexa-1,5-dien-1-yl)methyl-[(4-aminophenyl)methyl]amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;ethane?
The canonical SMILES for N-[3-[4-[(4-aminocyclohexa-1,5-dien-1-yl)methyl-[(4-aminophenyl)methyl]amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;ethane is CC.Nc1ccc(CN(CC2=CCC(N)C=C2)C2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)cc1.
What is the InChIKey of N-[3-[4-[(4-aminocyclohexa-1,5-dien-1-yl)methyl-[(4-aminophenyl)methyl]amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;ethane?
The InChIKey is XTRFJKBFAAPVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN6.C2H6/c32-25-6-11-29-30(12-16-36-31(29)20-25)35-15-1-17-37-18-13-28(14-19-37)38(21-23-2-7-26(33)8-3-23)22-24-4-9-27(34)10-5-24;1-2/h2-9,11-12,16,20,27-28H,1,10,13-15,17-19,21-22,33-34H2,(H,35,36);1-2H3.
What are the key properties of N-[3-[4-[(4-aminocyclohexa-1,5-dien-1-yl)methyl-[(4-aminophenyl)methyl]amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;ethane?
N-[3-[4-[(4-aminocyclohexa-1,5-dien-1-yl)methyl-[(4-aminophenyl)methyl]amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;ethane has a molecular weight of 561.22 g/mol, XLogP of 6.48, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(4-aminocyclohexa-1,5-dien-1-yl)methyl-[(4-aminophenyl)methyl]amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;ethane is sourced from PubChem (CID 143278301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).