N,N'-bis(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)heptane-1,7-diamine

C31H36N4 — CID 23644774

IUPACN,N'-bis(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)heptane-1,7-diamine
SMILESc1ccc2c(NCCCCCCCNc3c4c(nc5ccccc35)CCC4)c3c(nc2c1)CCC3
InChIInChI=1S/C31H36N4/c1(2-8-20-32-30-22-12-4-6-16-26(22)34-28-18-10-14-24(28)30)3-9-21-33-31-23-13-5-7-17-27(23)35-29-19-11-15-25(29)31/h4-7,12-13,16-17H,1-3,8-11,14-15,18-21H2,(H,32,34)(H,33,35)
InChIKeyCJYZVXNYXSEUCW-UHFFFAOYSA-N
MW464.66 g/mol
LogP7.23
Rot. Bonds10

About N,N'-bis(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)heptane-1,7-diamine

N,N'-bis(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)heptane-1,7-diamine (PubChem CID 23644774) has the molecular formula C31H36N4 and a molecular weight of 464.66 g/mol. Its IUPAC name is N,N'-bis(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)heptane-1,7-diamine.

Molecular Properties

Compound NameN,N'-bis(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)heptane-1,7-diamine
PubChem CID23644774
Molecular FormulaC31H36N4
Molecular Weight464.66 g/mol
Exact Mass464.29
IUPAC NameN,N'-bis(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)heptane-1,7-diamine
SMILESc1ccc2c(NCCCCCCCNc3c4c(nc5ccccc35)CCC4)c3c(nc2c1)CCC3
InChIInChI=1S/C31H36N4/c1(2-8-20-32-30-22-12-4-6-16-26(22)34-28-18-10-14-24(28)30)3-9-21-33-31-23-13-5-7-17-27(23)35-29-19-11-15-25(29)31/h4-7,12-13,16-17H,1-3,8-11,14-15,18-21H2,(H,32,34)(H,33,35)
InChIKeyCJYZVXNYXSEUCW-UHFFFAOYSA-N
XLogP7.23
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.66
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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,N'-bis(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)heptane-1,7-diamine?
The IUPAC name of N,N'-bis(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)heptane-1,7-diamine (CID 23644774) is N,N'-bis(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)heptane-1,7-diamine.
What is the SMILES notation for N,N'-bis(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)heptane-1,7-diamine?
The canonical SMILES for N,N'-bis(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)heptane-1,7-diamine is c1ccc2c(NCCCCCCCNc3c4c(nc5ccccc35)CCC4)c3c(nc2c1)CCC3.
What is the InChIKey of N,N'-bis(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)heptane-1,7-diamine?
The InChIKey is CJYZVXNYXSEUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4/c1(2-8-20-32-30-22-12-4-6-16-26(22)34-28-18-10-14-24(28)30)3-9-21-33-31-23-13-5-7-17-27(23)35-29-19-11-15-25(29)31/h4-7,12-13,16-17H,1-3,8-11,14-15,18-21H2,(H,32,34)(H,33,35).
What are the key properties of N,N'-bis(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)heptane-1,7-diamine?
N,N'-bis(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)heptane-1,7-diamine has a molecular weight of 464.66 g/mol, XLogP of 7.23, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)heptane-1,7-diamine is sourced from PubChem (CID 23644774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).