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

C24H28N4O4 — CID 57397330

IUPACmethyl 9-[3-[(4-methoxycarbonyl-6-methylpyrimidin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2CCCNc2nc(C)cc(C(=O)OC)n2)CCCC1
InChIInChI=1S/C24H28N4O4/c1-15-13-19(23(30)32-3)27-24(26-15)25-11-6-12-28-20-8-5-4-7-17(20)18-14-16(22(29)31-2)9-10-21(18)28/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,25,26,27)
InChIKeyDMZDZZKXODBIRV-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.69
Rot. Bonds7

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

methyl 9-[3-[(4-methoxycarbonyl-6-methylpyrimidin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate (PubChem CID 57397330) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is methyl 9-[3-[(4-methoxycarbonyl-6-methylpyrimidin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-[3-[(4-methoxycarbonyl-6-methylpyrimidin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
PubChem CID57397330
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Namemethyl 9-[3-[(4-methoxycarbonyl-6-methylpyrimidin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2CCCNc2nc(C)cc(C(=O)OC)n2)CCCC1
InChIInChI=1S/C24H28N4O4/c1-15-13-19(23(30)32-3)27-24(26-15)25-11-6-12-28-20-8-5-4-7-17(20)18-14-16(22(29)31-2)9-10-21(18)28/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,25,26,27)
InChIKeyDMZDZZKXODBIRV-UHFFFAOYSA-N
XLogP3.69
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methoxycarbonyl-6-methylpyrimidin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The IUPAC name of methyl 9-[3-[(4-methoxycarbonyl-6-methylpyrimidin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate (CID 57397330) is methyl 9-[3-[(4-methoxycarbonyl-6-methylpyrimidin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate.
What is the SMILES notation for methyl 9-[3-[(4-methoxycarbonyl-6-methylpyrimidin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The canonical SMILES for methyl 9-[3-[(4-methoxycarbonyl-6-methylpyrimidin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate is COC(=O)c1ccc2c(c1)c1c(n2CCCNc2nc(C)cc(C(=O)OC)n2)CCCC1.
What is the InChIKey of methyl 9-[3-[(4-methoxycarbonyl-6-methylpyrimidin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The InChIKey is DMZDZZKXODBIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-15-13-19(23(30)32-3)27-24(26-15)25-11-6-12-28-20-8-5-4-7-17(20)18-14-16(22(29)31-2)9-10-21(18)28/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,25,26,27).
What are the key properties of methyl 9-[3-[(4-methoxycarbonyl-6-methylpyrimidin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
methyl 9-[3-[(4-methoxycarbonyl-6-methylpyrimidin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate has a molecular weight of 436.51 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[3-[(4-methoxycarbonyl-6-methylpyrimidin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate is sourced from PubChem (CID 57397330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).