methyl 9-[3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate

C24H30N4O4 — CID 57400727

IUPACmethyl 9-[3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2CCCN(C)c2nc(OC)cc(OC)n2)CCCC1
InChIInChI=1S/C24H30N4O4/c1-27(24-25-21(30-2)15-22(26-24)31-3)12-7-13-28-19-9-6-5-8-17(19)18-14-16(23(29)32-4)10-11-20(18)28/h10-11,14-15H,5-9,12-13H2,1-4H3
InChIKeyAZHHLWQHBGHMGO-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.64
Rot. Bonds8

About methyl 9-[3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate

methyl 9-[3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate (PubChem CID 57400727) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is methyl 9-[3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-[3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
PubChem CID57400727
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Namemethyl 9-[3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2CCCN(C)c2nc(OC)cc(OC)n2)CCCC1
InChIInChI=1S/C24H30N4O4/c1-27(24-25-21(30-2)15-22(26-24)31-3)12-7-13-28-19-9-6-5-8-17(19)18-14-16(23(29)32-4)10-11-20(18)28/h10-11,14-15H,5-9,12-13H2,1-4H3
InChIKeyAZHHLWQHBGHMGO-UHFFFAOYSA-N
XLogP3.64
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 9-[3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The IUPAC name of methyl 9-[3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate (CID 57400727) is methyl 9-[3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate.
What is the SMILES notation for methyl 9-[3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The canonical SMILES for methyl 9-[3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate is COC(=O)c1ccc2c(c1)c1c(n2CCCN(C)c2nc(OC)cc(OC)n2)CCCC1.
What is the InChIKey of methyl 9-[3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The InChIKey is AZHHLWQHBGHMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-27(24-25-21(30-2)15-22(26-24)31-3)12-7-13-28-19-9-6-5-8-17(19)18-14-16(23(29)32-4)10-11-20(18)28/h10-11,14-15H,5-9,12-13H2,1-4H3.
What are the key properties of methyl 9-[3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
methyl 9-[3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate has a molecular weight of 438.53 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate is sourced from PubChem (CID 57400727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).