N'-[(7-fluoro-9H-pyrido[3,4-b]indol-1-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine

C25H28FN5 — CID 70924218

IUPACN'-[(7-fluoro-9H-pyrido[3,4-b]indol-1-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
SMILESNCCCCN(Cc1nccc2c1[nH]c1cc(F)ccc12)C1CCCc2cccnc21
InChIInChI=1S/C25H28FN5/c26-18-8-9-19-20-10-13-28-22(25(20)30-21(19)15-18)16-31(14-2-1-11-27)23-7-3-5-17-6-4-12-29-24(17)23/h4,6,8-10,12-13,15,23,30H,1-3,5,7,11,14,16,27H2
InChIKeyGQVVKVDNSZUCRF-UHFFFAOYSA-N
MW417.53 g/mol
LogP4.87
Rot. Bonds7

About N'-[(7-fluoro-9H-pyrido[3,4-b]indol-1-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine

N'-[(7-fluoro-9H-pyrido[3,4-b]indol-1-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine (PubChem CID 70924218) has the molecular formula C25H28FN5 and a molecular weight of 417.53 g/mol. Its IUPAC name is N'-[(7-fluoro-9H-pyrido[3,4-b]indol-1-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-[(7-fluoro-9H-pyrido[3,4-b]indol-1-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
PubChem CID70924218
Molecular FormulaC25H28FN5
Molecular Weight417.53 g/mol
Exact Mass417.23
IUPAC NameN'-[(7-fluoro-9H-pyrido[3,4-b]indol-1-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
SMILESNCCCCN(Cc1nccc2c1[nH]c1cc(F)ccc12)C1CCCc2cccnc21
InChIInChI=1S/C25H28FN5/c26-18-8-9-19-20-10-13-28-22(25(20)30-21(19)15-18)16-31(14-2-1-11-27)23-7-3-5-17-6-4-12-29-24(17)23/h4,6,8-10,12-13,15,23,30H,1-3,5,7,11,14,16,27H2
InChIKeyGQVVKVDNSZUCRF-UHFFFAOYSA-N
XLogP4.87
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.87
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'-[(7-fluoro-9H-pyrido[3,4-b]indol-1-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?
The IUPAC name of N'-[(7-fluoro-9H-pyrido[3,4-b]indol-1-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine (CID 70924218) is N'-[(7-fluoro-9H-pyrido[3,4-b]indol-1-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine.
What is the SMILES notation for N'-[(7-fluoro-9H-pyrido[3,4-b]indol-1-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?
The canonical SMILES for N'-[(7-fluoro-9H-pyrido[3,4-b]indol-1-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine is NCCCCN(Cc1nccc2c1[nH]c1cc(F)ccc12)C1CCCc2cccnc21.
What is the InChIKey of N'-[(7-fluoro-9H-pyrido[3,4-b]indol-1-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?
The InChIKey is GQVVKVDNSZUCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5/c26-18-8-9-19-20-10-13-28-22(25(20)30-21(19)15-18)16-31(14-2-1-11-27)23-7-3-5-17-6-4-12-29-24(17)23/h4,6,8-10,12-13,15,23,30H,1-3,5,7,11,14,16,27H2.
What are the key properties of N'-[(7-fluoro-9H-pyrido[3,4-b]indol-1-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?
N'-[(7-fluoro-9H-pyrido[3,4-b]indol-1-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine has a molecular weight of 417.53 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(7-fluoro-9H-pyrido[3,4-b]indol-1-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine is sourced from PubChem (CID 70924218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).