N-(4-methyl-4-nitropentyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-amine

C21H22N6O2 — CID 67076588

IUPACN-(4-methyl-4-nitropentyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-amine
SMILESCC(C)(CCCNc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1)[N+](=O)[O-]
InChIInChI=1S/C21H22N6O2/c1-21(2,27(28)29)6-4-8-23-15-9-17-16-10-18(14-5-3-7-22-11-14)24-13-19(16)26-20(17)25-12-15/h3,5,7,9-13,23H,4,6,8H2,1-2H3,(H,25,26)
InChIKeyNYVDCRJUGNKWOR-UHFFFAOYSA-N
MW390.45 g/mol
LogP4.42
Rot. Bonds7

About N-(4-methyl-4-nitropentyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-amine

N-(4-methyl-4-nitropentyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-amine (PubChem CID 67076588) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is N-(4-methyl-4-nitropentyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-amine.

Molecular Properties

Compound NameN-(4-methyl-4-nitropentyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-amine
PubChem CID67076588
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC NameN-(4-methyl-4-nitropentyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-amine
SMILESCC(C)(CCCNc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1)[N+](=O)[O-]
InChIInChI=1S/C21H22N6O2/c1-21(2,27(28)29)6-4-8-23-15-9-17-16-10-18(14-5-3-7-22-11-14)24-13-19(16)26-20(17)25-12-15/h3,5,7,9-13,23H,4,6,8H2,1-2H3,(H,25,26)
InChIKeyNYVDCRJUGNKWOR-UHFFFAOYSA-N
XLogP4.42
TPSA109.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-4-nitropentyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-amine?
The IUPAC name of N-(4-methyl-4-nitropentyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-amine (CID 67076588) is N-(4-methyl-4-nitropentyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-amine.
What is the SMILES notation for N-(4-methyl-4-nitropentyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-amine?
The canonical SMILES for N-(4-methyl-4-nitropentyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-amine is CC(C)(CCCNc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1)[N+](=O)[O-].
What is the InChIKey of N-(4-methyl-4-nitropentyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-amine?
The InChIKey is NYVDCRJUGNKWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-21(2,27(28)29)6-4-8-23-15-9-17-16-10-18(14-5-3-7-22-11-14)24-13-19(16)26-20(17)25-12-15/h3,5,7,9-13,23H,4,6,8H2,1-2H3,(H,25,26).
What are the key properties of N-(4-methyl-4-nitropentyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-amine?
N-(4-methyl-4-nitropentyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-amine has a molecular weight of 390.45 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-4-nitropentyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-amine is sourced from PubChem (CID 67076588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).