N,N'-bis(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)octane-1,8-diamine

C32H38N4 — CID 23644775

IUPACN,N'-bis(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)octane-1,8-diamine
SMILESc1ccc2c(NCCCCCCCCNc3c4c(nc5ccccc35)CCC4)c3c(nc2c1)CCC3
InChIInChI=1S/C32H38N4/c1(3-9-21-33-31-23-13-5-7-17-27(23)35-29-19-11-15-25(29)31)2-4-10-22-34-32-24-14-6-8-18-28(24)36-30-20-12-16-26(30)32/h5-8,13-14,17-18H,1-4,9-12,15-16,19-22H2,(H,33,35)(H,34,36)
InChIKeyKBQNIGWBLLTLRQ-UHFFFAOYSA-N
MW478.68 g/mol
LogP7.62
Rot. Bonds11

About N,N'-bis(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)octane-1,8-diamine

N,N'-bis(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)octane-1,8-diamine (PubChem CID 23644775) has the molecular formula C32H38N4 and a molecular weight of 478.68 g/mol. Its IUPAC name is N,N'-bis(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)octane-1,8-diamine.

Molecular Properties

Compound NameN,N'-bis(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)octane-1,8-diamine
PubChem CID23644775
Molecular FormulaC32H38N4
Molecular Weight478.68 g/mol
Exact Mass478.31
IUPAC NameN,N'-bis(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)octane-1,8-diamine
SMILESc1ccc2c(NCCCCCCCCNc3c4c(nc5ccccc35)CCC4)c3c(nc2c1)CCC3
InChIInChI=1S/C32H38N4/c1(3-9-21-33-31-23-13-5-7-17-27(23)35-29-19-11-15-25(29)31)2-4-10-22-34-32-24-14-6-8-18-28(24)36-30-20-12-16-26(30)32/h5-8,13-14,17-18H,1-4,9-12,15-16,19-22H2,(H,33,35)(H,34,36)
InChIKeyKBQNIGWBLLTLRQ-UHFFFAOYSA-N
XLogP7.62
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.68
LogP ≤ 57.62
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)octane-1,8-diamine?
The IUPAC name of N,N'-bis(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)octane-1,8-diamine (CID 23644775) is N,N'-bis(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)octane-1,8-diamine.
What is the SMILES notation for N,N'-bis(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)octane-1,8-diamine?
The canonical SMILES for N,N'-bis(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)octane-1,8-diamine is c1ccc2c(NCCCCCCCCNc3c4c(nc5ccccc35)CCC4)c3c(nc2c1)CCC3.
What is the InChIKey of N,N'-bis(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)octane-1,8-diamine?
The InChIKey is KBQNIGWBLLTLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4/c1(3-9-21-33-31-23-13-5-7-17-27(23)35-29-19-11-15-25(29)31)2-4-10-22-34-32-24-14-6-8-18-28(24)36-30-20-12-16-26(30)32/h5-8,13-14,17-18H,1-4,9-12,15-16,19-22H2,(H,33,35)(H,34,36).
What are the key properties of N,N'-bis(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)octane-1,8-diamine?
N,N'-bis(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)octane-1,8-diamine has a molecular weight of 478.68 g/mol, XLogP of 7.62, 11 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)octane-1,8-diamine is sourced from PubChem (CID 23644775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).