3,9-dimethyl-1-N,7-N-bis(3-piperidin-1-ylpropyl)quinolino[8,7-h]quinoline-1,7-diamine;hydrochloride

C34H47ClN6 — CID 54586979

IUPAC3,9-dimethyl-1-N,7-N-bis(3-piperidin-1-ylpropyl)quinolino[8,7-h]quinoline-1,7-diamine;hydrochloride
SMILESCc1cc(NCCCN2CCCCC2)c2ccc3c(ccc4c(NCCCN5CCCCC5)cc(C)nc43)c2n1.Cl
InChIInChI=1S/C34H46N6.ClH/c1-25-23-31(35-15-9-21-39-17-5-3-6-18-39)29-13-12-28-27(33(29)37-25)11-14-30-32(24-26(2)38-34(28)30)36-16-10-22-40-19-7-4-8-20-40;/h11-14,23-24H,3-10,15-22H2,1-2H3,(H,35,37)(H,36,38);1H
InChIKeyROVMOYLTTYUCCJ-UHFFFAOYSA-N
MW575.25 g/mol
LogP7.55
Rot. Bonds10

About 3,9-dimethyl-1-N,7-N-bis(3-piperidin-1-ylpropyl)quinolino[8,7-h]quinoline-1,7-diamine;hydrochloride

3,9-dimethyl-1-N,7-N-bis(3-piperidin-1-ylpropyl)quinolino[8,7-h]quinoline-1,7-diamine;hydrochloride (PubChem CID 54586979) has the molecular formula C34H47ClN6 and a molecular weight of 575.25 g/mol. Its IUPAC name is 3,9-dimethyl-1-N,7-N-bis(3-piperidin-1-ylpropyl)quinolino[8,7-h]quinoline-1,7-diamine;hydrochloride.

Molecular Properties

Compound Name3,9-dimethyl-1-N,7-N-bis(3-piperidin-1-ylpropyl)quinolino[8,7-h]quinoline-1,7-diamine;hydrochloride
PubChem CID54586979
Molecular FormulaC34H47ClN6
Molecular Weight575.25 g/mol
Exact Mass574.36
IUPAC Name3,9-dimethyl-1-N,7-N-bis(3-piperidin-1-ylpropyl)quinolino[8,7-h]quinoline-1,7-diamine;hydrochloride
SMILESCc1cc(NCCCN2CCCCC2)c2ccc3c(ccc4c(NCCCN5CCCCC5)cc(C)nc43)c2n1.Cl
InChIInChI=1S/C34H46N6.ClH/c1-25-23-31(35-15-9-21-39-17-5-3-6-18-39)29-13-12-28-27(33(29)37-25)11-14-30-32(24-26(2)38-34(28)30)36-16-10-22-40-19-7-4-8-20-40;/h11-14,23-24H,3-10,15-22H2,1-2H3,(H,35,37)(H,36,38);1H
InChIKeyROVMOYLTTYUCCJ-UHFFFAOYSA-N
XLogP7.55
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.25
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,9-dimethyl-1-N,7-N-bis(3-piperidin-1-ylpropyl)quinolino[8,7-h]quinoline-1,7-diamine;hydrochloride?
The IUPAC name of 3,9-dimethyl-1-N,7-N-bis(3-piperidin-1-ylpropyl)quinolino[8,7-h]quinoline-1,7-diamine;hydrochloride (CID 54586979) is 3,9-dimethyl-1-N,7-N-bis(3-piperidin-1-ylpropyl)quinolino[8,7-h]quinoline-1,7-diamine;hydrochloride.
What is the SMILES notation for 3,9-dimethyl-1-N,7-N-bis(3-piperidin-1-ylpropyl)quinolino[8,7-h]quinoline-1,7-diamine;hydrochloride?
The canonical SMILES for 3,9-dimethyl-1-N,7-N-bis(3-piperidin-1-ylpropyl)quinolino[8,7-h]quinoline-1,7-diamine;hydrochloride is Cc1cc(NCCCN2CCCCC2)c2ccc3c(ccc4c(NCCCN5CCCCC5)cc(C)nc43)c2n1.Cl.
What is the InChIKey of 3,9-dimethyl-1-N,7-N-bis(3-piperidin-1-ylpropyl)quinolino[8,7-h]quinoline-1,7-diamine;hydrochloride?
The InChIKey is ROVMOYLTTYUCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N6.ClH/c1-25-23-31(35-15-9-21-39-17-5-3-6-18-39)29-13-12-28-27(33(29)37-25)11-14-30-32(24-26(2)38-34(28)30)36-16-10-22-40-19-7-4-8-20-40;/h11-14,23-24H,3-10,15-22H2,1-2H3,(H,35,37)(H,36,38);1H.
What are the key properties of 3,9-dimethyl-1-N,7-N-bis(3-piperidin-1-ylpropyl)quinolino[8,7-h]quinoline-1,7-diamine;hydrochloride?
3,9-dimethyl-1-N,7-N-bis(3-piperidin-1-ylpropyl)quinolino[8,7-h]quinoline-1,7-diamine;hydrochloride has a molecular weight of 575.25 g/mol, XLogP of 7.55, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dimethyl-1-N,7-N-bis(3-piperidin-1-ylpropyl)quinolino[8,7-h]quinoline-1,7-diamine;hydrochloride is sourced from PubChem (CID 54586979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).