1-[[9-[1-amino-2-(2H-triazol-4-yl)pentoxy]-4-ethenyl-5-methyl-6H-phenanthridin-8-yl]oxy]-2-(2H-triazol-4-yl)pentan-1-amine

C30H39N9O2 — CID 118954377

IUPAC1-[[9-[1-amino-2-(2H-triazol-4-yl)pentoxy]-4-ethenyl-5-methyl-6H-phenanthridin-8-yl]oxy]-2-(2H-triazol-4-yl)pentan-1-amine
SMILESC=Cc1cccc2c1N(C)Cc1cc(OC(N)C(CCC)c3cn[nH]n3)c(OC(N)C(CCC)c3cn[nH]n3)cc1-2
InChIInChI=1S/C30H39N9O2/c1-5-9-21(24-15-33-37-35-24)29(31)40-26-13-19-17-39(4)28-18(7-3)11-8-12-20(28)23(19)14-27(26)41-30(32)22(10-6-2)25-16-34-38-36-25/h7-8,11-16,21-22,29-30H,3,5-6,9-10,17,31-32H2,1-2,4H3,(H,33,35,37)(H,34,36,38)
InChIKeyCURKPLQLDYXBTC-UHFFFAOYSA-N
MW557.70 g/mol
LogP4.68
Rot. Bonds13

About 1-[[9-[1-amino-2-(2H-triazol-4-yl)pentoxy]-4-ethenyl-5-methyl-6H-phenanthridin-8-yl]oxy]-2-(2H-triazol-4-yl)pentan-1-amine

1-[[9-[1-amino-2-(2H-triazol-4-yl)pentoxy]-4-ethenyl-5-methyl-6H-phenanthridin-8-yl]oxy]-2-(2H-triazol-4-yl)pentan-1-amine (PubChem CID 118954377) has the molecular formula C30H39N9O2 and a molecular weight of 557.70 g/mol. Its IUPAC name is 1-[[9-[1-amino-2-(2H-triazol-4-yl)pentoxy]-4-ethenyl-5-methyl-6H-phenanthridin-8-yl]oxy]-2-(2H-triazol-4-yl)pentan-1-amine.

Molecular Properties

Compound Name1-[[9-[1-amino-2-(2H-triazol-4-yl)pentoxy]-4-ethenyl-5-methyl-6H-phenanthridin-8-yl]oxy]-2-(2H-triazol-4-yl)pentan-1-amine
PubChem CID118954377
Molecular FormulaC30H39N9O2
Molecular Weight557.70 g/mol
Exact Mass557.32
IUPAC Name1-[[9-[1-amino-2-(2H-triazol-4-yl)pentoxy]-4-ethenyl-5-methyl-6H-phenanthridin-8-yl]oxy]-2-(2H-triazol-4-yl)pentan-1-amine
SMILESC=Cc1cccc2c1N(C)Cc1cc(OC(N)C(CCC)c3cn[nH]n3)c(OC(N)C(CCC)c3cn[nH]n3)cc1-2
InChIInChI=1S/C30H39N9O2/c1-5-9-21(24-15-33-37-35-24)29(31)40-26-13-19-17-39(4)28-18(7-3)11-8-12-20(28)23(19)14-27(26)41-30(32)22(10-6-2)25-16-34-38-36-25/h7-8,11-16,21-22,29-30H,3,5-6,9-10,17,31-32H2,1-2,4H3,(H,33,35,37)(H,34,36,38)
InChIKeyCURKPLQLDYXBTC-UHFFFAOYSA-N
XLogP4.68
TPSA156.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.70
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[9-[1-amino-2-(2H-triazol-4-yl)pentoxy]-4-ethenyl-5-methyl-6H-phenanthridin-8-yl]oxy]-2-(2H-triazol-4-yl)pentan-1-amine?
The IUPAC name of 1-[[9-[1-amino-2-(2H-triazol-4-yl)pentoxy]-4-ethenyl-5-methyl-6H-phenanthridin-8-yl]oxy]-2-(2H-triazol-4-yl)pentan-1-amine (CID 118954377) is 1-[[9-[1-amino-2-(2H-triazol-4-yl)pentoxy]-4-ethenyl-5-methyl-6H-phenanthridin-8-yl]oxy]-2-(2H-triazol-4-yl)pentan-1-amine.
What is the SMILES notation for 1-[[9-[1-amino-2-(2H-triazol-4-yl)pentoxy]-4-ethenyl-5-methyl-6H-phenanthridin-8-yl]oxy]-2-(2H-triazol-4-yl)pentan-1-amine?
The canonical SMILES for 1-[[9-[1-amino-2-(2H-triazol-4-yl)pentoxy]-4-ethenyl-5-methyl-6H-phenanthridin-8-yl]oxy]-2-(2H-triazol-4-yl)pentan-1-amine is C=Cc1cccc2c1N(C)Cc1cc(OC(N)C(CCC)c3cn[nH]n3)c(OC(N)C(CCC)c3cn[nH]n3)cc1-2.
What is the InChIKey of 1-[[9-[1-amino-2-(2H-triazol-4-yl)pentoxy]-4-ethenyl-5-methyl-6H-phenanthridin-8-yl]oxy]-2-(2H-triazol-4-yl)pentan-1-amine?
The InChIKey is CURKPLQLDYXBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N9O2/c1-5-9-21(24-15-33-37-35-24)29(31)40-26-13-19-17-39(4)28-18(7-3)11-8-12-20(28)23(19)14-27(26)41-30(32)22(10-6-2)25-16-34-38-36-25/h7-8,11-16,21-22,29-30H,3,5-6,9-10,17,31-32H2,1-2,4H3,(H,33,35,37)(H,34,36,38).
What are the key properties of 1-[[9-[1-amino-2-(2H-triazol-4-yl)pentoxy]-4-ethenyl-5-methyl-6H-phenanthridin-8-yl]oxy]-2-(2H-triazol-4-yl)pentan-1-amine?
1-[[9-[1-amino-2-(2H-triazol-4-yl)pentoxy]-4-ethenyl-5-methyl-6H-phenanthridin-8-yl]oxy]-2-(2H-triazol-4-yl)pentan-1-amine has a molecular weight of 557.70 g/mol, XLogP of 4.68, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[9-[1-amino-2-(2H-triazol-4-yl)pentoxy]-4-ethenyl-5-methyl-6H-phenanthridin-8-yl]oxy]-2-(2H-triazol-4-yl)pentan-1-amine is sourced from PubChem (CID 118954377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).