methyl 9-[3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate

C22H27N5O4 — CID 57402504

IUPACmethyl 9-[3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2CCCNc2nc(OC)nc(OC)n2)CCCC1
InChIInChI=1S/C22H27N5O4/c1-29-19(28)14-9-10-18-16(13-14)15-7-4-5-8-17(15)27(18)12-6-11-23-20-24-21(30-2)26-22(25-20)31-3/h9-10,13H,4-8,11-12H2,1-3H3,(H,23,24,25,26)
InChIKeyXUSSDKOPUWHIMS-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.01
Rot. Bonds8

About methyl 9-[3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate

methyl 9-[3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate (PubChem CID 57402504) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is methyl 9-[3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-[3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
PubChem CID57402504
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Namemethyl 9-[3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2CCCNc2nc(OC)nc(OC)n2)CCCC1
InChIInChI=1S/C22H27N5O4/c1-29-19(28)14-9-10-18-16(13-14)15-7-4-5-8-17(15)27(18)12-6-11-23-20-24-21(30-2)26-22(25-20)31-3/h9-10,13H,4-8,11-12H2,1-3H3,(H,23,24,25,26)
InChIKeyXUSSDKOPUWHIMS-UHFFFAOYSA-N
XLogP3.01
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 9-[3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The IUPAC name of methyl 9-[3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate (CID 57402504) is methyl 9-[3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate.
What is the SMILES notation for methyl 9-[3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The canonical SMILES for methyl 9-[3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate is COC(=O)c1ccc2c(c1)c1c(n2CCCNc2nc(OC)nc(OC)n2)CCCC1.
What is the InChIKey of methyl 9-[3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The InChIKey is XUSSDKOPUWHIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-29-19(28)14-9-10-18-16(13-14)15-7-4-5-8-17(15)27(18)12-6-11-23-20-24-21(30-2)26-22(25-20)31-3/h9-10,13H,4-8,11-12H2,1-3H3,(H,23,24,25,26).
What are the key properties of methyl 9-[3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
methyl 9-[3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate has a molecular weight of 425.49 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate is sourced from PubChem (CID 57402504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).