N,N'-bis(6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridin-5-yl)heptane-1,7-diamine

C31H38N6 — CID 23644779

IUPACN,N'-bis(6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridin-5-yl)heptane-1,7-diamine
SMILESc1cnc2nc3c(c(NCCCCCCCNc4c5c(nc6ncccc46)CCCC5)c2c1)CCCC3
InChIInChI=1S/C31H38N6/c1(2-8-18-32-28-22-12-4-6-16-26(22)36-30-24(28)14-10-20-34-30)3-9-19-33-29-23-13-5-7-17-27(23)37-31-25(29)15-11-21-35-31/h10-11,14-15,20-21H,1-9,12-13,16-19H2,(H,32,34,36)(H,33,35,37)
InChIKeyCFMNRJWKHXEFOQ-UHFFFAOYSA-N
MW494.69 g/mol
LogP6.81
Rot. Bonds10

About N,N'-bis(6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridin-5-yl)heptane-1,7-diamine

N,N'-bis(6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridin-5-yl)heptane-1,7-diamine (PubChem CID 23644779) has the molecular formula C31H38N6 and a molecular weight of 494.69 g/mol. Its IUPAC name is N,N'-bis(6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridin-5-yl)heptane-1,7-diamine.

Molecular Properties

Compound NameN,N'-bis(6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridin-5-yl)heptane-1,7-diamine
PubChem CID23644779
Molecular FormulaC31H38N6
Molecular Weight494.69 g/mol
Exact Mass494.32
IUPAC NameN,N'-bis(6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridin-5-yl)heptane-1,7-diamine
SMILESc1cnc2nc3c(c(NCCCCCCCNc4c5c(nc6ncccc46)CCCC5)c2c1)CCCC3
InChIInChI=1S/C31H38N6/c1(2-8-18-32-28-22-12-4-6-16-26(22)36-30-24(28)14-10-20-34-30)3-9-19-33-29-23-13-5-7-17-27(23)37-31-25(29)15-11-21-35-31/h10-11,14-15,20-21H,1-9,12-13,16-19H2,(H,32,34,36)(H,33,35,37)
InChIKeyCFMNRJWKHXEFOQ-UHFFFAOYSA-N
XLogP6.81
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.69
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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(6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridin-5-yl)heptane-1,7-diamine?
The IUPAC name of N,N'-bis(6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridin-5-yl)heptane-1,7-diamine (CID 23644779) is N,N'-bis(6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridin-5-yl)heptane-1,7-diamine.
What is the SMILES notation for N,N'-bis(6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridin-5-yl)heptane-1,7-diamine?
The canonical SMILES for N,N'-bis(6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridin-5-yl)heptane-1,7-diamine is c1cnc2nc3c(c(NCCCCCCCNc4c5c(nc6ncccc46)CCCC5)c2c1)CCCC3.
What is the InChIKey of N,N'-bis(6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridin-5-yl)heptane-1,7-diamine?
The InChIKey is CFMNRJWKHXEFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6/c1(2-8-18-32-28-22-12-4-6-16-26(22)36-30-24(28)14-10-20-34-30)3-9-19-33-29-23-13-5-7-17-27(23)37-31-25(29)15-11-21-35-31/h10-11,14-15,20-21H,1-9,12-13,16-19H2,(H,32,34,36)(H,33,35,37).
What are the key properties of N,N'-bis(6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridin-5-yl)heptane-1,7-diamine?
N,N'-bis(6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridin-5-yl)heptane-1,7-diamine has a molecular weight of 494.69 g/mol, XLogP of 6.81, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridin-5-yl)heptane-1,7-diamine is sourced from PubChem (CID 23644779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).