N-(pyren-4-ylmethyl)-9H-pyrido[3,4-b]indol-3-amine

C28H19N3 — CID 166632834

IUPACN-(pyren-4-ylmethyl)-9H-pyrido[3,4-b]indol-3-amine
SMILESc1cc2ccc3cccc4c(CNc5cc6c(cn5)[nH]c5ccccc56)cc(c1)c2c34
InChIInChI=1S/C28H19N3/c1-2-10-24-22(8-1)23-14-26(30-16-25(23)31-24)29-15-20-13-19-7-3-5-17-11-12-18-6-4-9-21(20)28(18)27(17)19/h1-14,16,31H,15H2,(H,29,30)
InChIKeyUGIYGNRNHKADKY-UHFFFAOYSA-N
MW397.48 g/mol
LogP7.23
Rot. Bonds3

About N-(pyren-4-ylmethyl)-9H-pyrido[3,4-b]indol-3-amine

N-(pyren-4-ylmethyl)-9H-pyrido[3,4-b]indol-3-amine (PubChem CID 166632834) has the molecular formula C28H19N3 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-(pyren-4-ylmethyl)-9H-pyrido[3,4-b]indol-3-amine.

Molecular Properties

Compound NameN-(pyren-4-ylmethyl)-9H-pyrido[3,4-b]indol-3-amine
PubChem CID166632834
Molecular FormulaC28H19N3
Molecular Weight397.48 g/mol
Exact Mass397.16
IUPAC NameN-(pyren-4-ylmethyl)-9H-pyrido[3,4-b]indol-3-amine
SMILESc1cc2ccc3cccc4c(CNc5cc6c(cn5)[nH]c5ccccc56)cc(c1)c2c34
InChIInChI=1S/C28H19N3/c1-2-10-24-22(8-1)23-14-26(30-16-25(23)31-24)29-15-20-13-19-7-3-5-17-11-12-18-6-4-9-21(20)28(18)27(17)19/h1-14,16,31H,15H2,(H,29,30)
InChIKeyUGIYGNRNHKADKY-UHFFFAOYSA-N
XLogP7.23
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.48
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(pyren-4-ylmethyl)-9H-pyrido[3,4-b]indol-3-amine?
The IUPAC name of N-(pyren-4-ylmethyl)-9H-pyrido[3,4-b]indol-3-amine (CID 166632834) is N-(pyren-4-ylmethyl)-9H-pyrido[3,4-b]indol-3-amine.
What is the SMILES notation for N-(pyren-4-ylmethyl)-9H-pyrido[3,4-b]indol-3-amine?
The canonical SMILES for N-(pyren-4-ylmethyl)-9H-pyrido[3,4-b]indol-3-amine is c1cc2ccc3cccc4c(CNc5cc6c(cn5)[nH]c5ccccc56)cc(c1)c2c34.
What is the InChIKey of N-(pyren-4-ylmethyl)-9H-pyrido[3,4-b]indol-3-amine?
The InChIKey is UGIYGNRNHKADKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N3/c1-2-10-24-22(8-1)23-14-26(30-16-25(23)31-24)29-15-20-13-19-7-3-5-17-11-12-18-6-4-9-21(20)28(18)27(17)19/h1-14,16,31H,15H2,(H,29,30).
What are the key properties of N-(pyren-4-ylmethyl)-9H-pyrido[3,4-b]indol-3-amine?
N-(pyren-4-ylmethyl)-9H-pyrido[3,4-b]indol-3-amine has a molecular weight of 397.48 g/mol, XLogP of 7.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyren-4-ylmethyl)-9H-pyrido[3,4-b]indol-3-amine is sourced from PubChem (CID 166632834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).