4-N-cycloheptyl-6-N-(4-methoxy-3-nitrophenyl)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine

C24H36N8O3 — CID 10413054

IUPAC4-N-cycloheptyl-6-N-(4-methoxy-3-nitrophenyl)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc(Nc2nc(NC3CCCCCC3)nc(N(C)C3CCN(C)CC3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H36N8O3/c1-30-14-12-19(13-15-30)31(2)24-28-22(25-17-8-6-4-5-7-9-17)27-23(29-24)26-18-10-11-21(35-3)20(16-18)32(33)34/h10-11,16-17,19H,4-9,12-15H2,1-3H3,(H2,25,26,27,28,29)
InChIKeyDXFQOJAPPKXIPT-UHFFFAOYSA-N
MW484.61 g/mol
LogP4.20
Rot. Bonds8

About 4-N-cycloheptyl-6-N-(4-methoxy-3-nitrophenyl)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine

4-N-cycloheptyl-6-N-(4-methoxy-3-nitrophenyl)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 10413054) has the molecular formula C24H36N8O3 and a molecular weight of 484.61 g/mol. Its IUPAC name is 4-N-cycloheptyl-6-N-(4-methoxy-3-nitrophenyl)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-cycloheptyl-6-N-(4-methoxy-3-nitrophenyl)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine
PubChem CID10413054
Molecular FormulaC24H36N8O3
Molecular Weight484.61 g/mol
Exact Mass484.29
IUPAC Name4-N-cycloheptyl-6-N-(4-methoxy-3-nitrophenyl)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc(Nc2nc(NC3CCCCCC3)nc(N(C)C3CCN(C)CC3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H36N8O3/c1-30-14-12-19(13-15-30)31(2)24-28-22(25-17-8-6-4-5-7-9-17)27-23(29-24)26-18-10-11-21(35-3)20(16-18)32(33)34/h10-11,16-17,19H,4-9,12-15H2,1-3H3,(H2,25,26,27,28,29)
InChIKeyDXFQOJAPPKXIPT-UHFFFAOYSA-N
XLogP4.20
TPSA121.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.61
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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 4-N-cycloheptyl-6-N-(4-methoxy-3-nitrophenyl)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-cycloheptyl-6-N-(4-methoxy-3-nitrophenyl)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine (CID 10413054) is 4-N-cycloheptyl-6-N-(4-methoxy-3-nitrophenyl)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-cycloheptyl-6-N-(4-methoxy-3-nitrophenyl)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-cycloheptyl-6-N-(4-methoxy-3-nitrophenyl)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine is COc1ccc(Nc2nc(NC3CCCCCC3)nc(N(C)C3CCN(C)CC3)n2)cc1[N+](=O)[O-].
What is the InChIKey of 4-N-cycloheptyl-6-N-(4-methoxy-3-nitrophenyl)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is DXFQOJAPPKXIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N8O3/c1-30-14-12-19(13-15-30)31(2)24-28-22(25-17-8-6-4-5-7-9-17)27-23(29-24)26-18-10-11-21(35-3)20(16-18)32(33)34/h10-11,16-17,19H,4-9,12-15H2,1-3H3,(H2,25,26,27,28,29).
What are the key properties of 4-N-cycloheptyl-6-N-(4-methoxy-3-nitrophenyl)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine?
4-N-cycloheptyl-6-N-(4-methoxy-3-nitrophenyl)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 484.61 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cycloheptyl-6-N-(4-methoxy-3-nitrophenyl)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 10413054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).