N,N'-bis(7-chloro-2-methoxybenzo[b][1,5]naphthyridin-10-yl)octane-1,8-diamine

C34H34Cl2N6O2 — CID 13333822

IUPACN,N'-bis(7-chloro-2-methoxybenzo[b][1,5]naphthyridin-10-yl)octane-1,8-diamine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(NCCCCCCCCNc3c4ccc(Cl)cc4nc4ccc(OC)nc34)c2n1
InChIInChI=1S/C34H34Cl2N6O2/c1-43-29-15-13-25-33(41-29)31(23-11-9-21(35)19-27(23)39-25)37-17-7-5-3-4-6-8-18-38-32-24-12-10-22(36)20-28(24)40-26-14-16-30(44-2)42-34(26)32/h9-16,19-20H,3-8,17-18H2,1-2H3,(H,37,39)(H,38,40)
InChIKeyVMWJQEBKLNRYPJ-UHFFFAOYSA-N
MW629.59 g/mol
LogP9.07
Rot. Bonds13

About N,N'-bis(7-chloro-2-methoxybenzo[b][1,5]naphthyridin-10-yl)octane-1,8-diamine

N,N'-bis(7-chloro-2-methoxybenzo[b][1,5]naphthyridin-10-yl)octane-1,8-diamine (PubChem CID 13333822) has the molecular formula C34H34Cl2N6O2 and a molecular weight of 629.59 g/mol. Its IUPAC name is N,N'-bis(7-chloro-2-methoxybenzo[b][1,5]naphthyridin-10-yl)octane-1,8-diamine.

Molecular Properties

Compound NameN,N'-bis(7-chloro-2-methoxybenzo[b][1,5]naphthyridin-10-yl)octane-1,8-diamine
PubChem CID13333822
Molecular FormulaC34H34Cl2N6O2
Molecular Weight629.59 g/mol
Exact Mass628.21
IUPAC NameN,N'-bis(7-chloro-2-methoxybenzo[b][1,5]naphthyridin-10-yl)octane-1,8-diamine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(NCCCCCCCCNc3c4ccc(Cl)cc4nc4ccc(OC)nc34)c2n1
InChIInChI=1S/C34H34Cl2N6O2/c1-43-29-15-13-25-33(41-29)31(23-11-9-21(35)19-27(23)39-25)37-17-7-5-3-4-6-8-18-38-32-24-12-10-22(36)20-28(24)40-26-14-16-30(44-2)42-34(26)32/h9-16,19-20H,3-8,17-18H2,1-2H3,(H,37,39)(H,38,40)
InChIKeyVMWJQEBKLNRYPJ-UHFFFAOYSA-N
XLogP9.07
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.59
LogP ≤ 59.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(7-chloro-2-methoxybenzo[b][1,5]naphthyridin-10-yl)octane-1,8-diamine?
The IUPAC name of N,N'-bis(7-chloro-2-methoxybenzo[b][1,5]naphthyridin-10-yl)octane-1,8-diamine (CID 13333822) is N,N'-bis(7-chloro-2-methoxybenzo[b][1,5]naphthyridin-10-yl)octane-1,8-diamine.
What is the SMILES notation for N,N'-bis(7-chloro-2-methoxybenzo[b][1,5]naphthyridin-10-yl)octane-1,8-diamine?
The canonical SMILES for N,N'-bis(7-chloro-2-methoxybenzo[b][1,5]naphthyridin-10-yl)octane-1,8-diamine is COc1ccc2nc3cc(Cl)ccc3c(NCCCCCCCCNc3c4ccc(Cl)cc4nc4ccc(OC)nc34)c2n1.
What is the InChIKey of N,N'-bis(7-chloro-2-methoxybenzo[b][1,5]naphthyridin-10-yl)octane-1,8-diamine?
The InChIKey is VMWJQEBKLNRYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34Cl2N6O2/c1-43-29-15-13-25-33(41-29)31(23-11-9-21(35)19-27(23)39-25)37-17-7-5-3-4-6-8-18-38-32-24-12-10-22(36)20-28(24)40-26-14-16-30(44-2)42-34(26)32/h9-16,19-20H,3-8,17-18H2,1-2H3,(H,37,39)(H,38,40).
What are the key properties of N,N'-bis(7-chloro-2-methoxybenzo[b][1,5]naphthyridin-10-yl)octane-1,8-diamine?
N,N'-bis(7-chloro-2-methoxybenzo[b][1,5]naphthyridin-10-yl)octane-1,8-diamine has a molecular weight of 629.59 g/mol, XLogP of 9.07, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(7-chloro-2-methoxybenzo[b][1,5]naphthyridin-10-yl)octane-1,8-diamine is sourced from PubChem (CID 13333822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).