3-N-[3-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-phenanthridin-6-yl-1,2,4-triazole-3,5-diamine

C31H34N8 — CID 69271000

IUPAC3-N-[3-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-phenanthridin-6-yl-1,2,4-triazole-3,5-diamine
SMILESCc1cc(Nc2nc(N)n(-c3nc4ccccc4c4ccccc34)n2)ccc1N1CCC(N2CCCC2)CC1
InChIInChI=1S/C31H34N8/c1-21-20-22(12-13-28(21)38-18-14-23(15-19-38)37-16-6-7-17-37)33-31-35-30(32)39(36-31)29-26-10-3-2-8-24(26)25-9-4-5-11-27(25)34-29/h2-5,8-13,20,23H,6-7,14-19H2,1H3,(H3,32,33,35,36)
InChIKeyCCQYKBLWGOJCAU-UHFFFAOYSA-N
MW518.67 g/mol
LogP5.67
Rot. Bonds5

About 3-N-[3-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-phenanthridin-6-yl-1,2,4-triazole-3,5-diamine

3-N-[3-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-phenanthridin-6-yl-1,2,4-triazole-3,5-diamine (PubChem CID 69271000) has the molecular formula C31H34N8 and a molecular weight of 518.67 g/mol. Its IUPAC name is 3-N-[3-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-phenanthridin-6-yl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-phenanthridin-6-yl-1,2,4-triazole-3,5-diamine
PubChem CID69271000
Molecular FormulaC31H34N8
Molecular Weight518.67 g/mol
Exact Mass518.29
IUPAC Name3-N-[3-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-phenanthridin-6-yl-1,2,4-triazole-3,5-diamine
SMILESCc1cc(Nc2nc(N)n(-c3nc4ccccc4c4ccccc34)n2)ccc1N1CCC(N2CCCC2)CC1
InChIInChI=1S/C31H34N8/c1-21-20-22(12-13-28(21)38-18-14-23(15-19-38)37-16-6-7-17-37)33-31-35-30(32)39(36-31)29-26-10-3-2-8-24(26)25-9-4-5-11-27(25)34-29/h2-5,8-13,20,23H,6-7,14-19H2,1H3,(H3,32,33,35,36)
InChIKeyCCQYKBLWGOJCAU-UHFFFAOYSA-N
XLogP5.67
TPSA88.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.67
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-[3-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-phenanthridin-6-yl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-phenanthridin-6-yl-1,2,4-triazole-3,5-diamine (CID 69271000) is 3-N-[3-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-phenanthridin-6-yl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-phenanthridin-6-yl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-phenanthridin-6-yl-1,2,4-triazole-3,5-diamine is Cc1cc(Nc2nc(N)n(-c3nc4ccccc4c4ccccc34)n2)ccc1N1CCC(N2CCCC2)CC1.
What is the InChIKey of 3-N-[3-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-phenanthridin-6-yl-1,2,4-triazole-3,5-diamine?
The InChIKey is CCQYKBLWGOJCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8/c1-21-20-22(12-13-28(21)38-18-14-23(15-19-38)37-16-6-7-17-37)33-31-35-30(32)39(36-31)29-26-10-3-2-8-24(26)25-9-4-5-11-27(25)34-29/h2-5,8-13,20,23H,6-7,14-19H2,1H3,(H3,32,33,35,36).
What are the key properties of 3-N-[3-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-phenanthridin-6-yl-1,2,4-triazole-3,5-diamine?
3-N-[3-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-phenanthridin-6-yl-1,2,4-triazole-3,5-diamine has a molecular weight of 518.67 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-phenanthridin-6-yl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 69271000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).