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

C24H30N4O4 — CID 57397332

IUPACmethyl 9-[4-[(4,6-dimethoxypyrimidin-2-yl)amino]butyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2CCCCNc2nc(OC)cc(OC)n2)CCCC1
InChIInChI=1S/C24H30N4O4/c1-30-21-15-22(31-2)27-24(26-21)25-12-6-7-13-28-19-9-5-4-8-17(19)18-14-16(23(29)32-3)10-11-20(18)28/h10-11,14-15H,4-9,12-13H2,1-3H3,(H,25,26,27)
InChIKeyFZKPDRFYHQYOKG-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.01
Rot. Bonds9

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

methyl 9-[4-[(4,6-dimethoxypyrimidin-2-yl)amino]butyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate (PubChem CID 57397332) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is methyl 9-[4-[(4,6-dimethoxypyrimidin-2-yl)amino]butyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-[4-[(4,6-dimethoxypyrimidin-2-yl)amino]butyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
PubChem CID57397332
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Namemethyl 9-[4-[(4,6-dimethoxypyrimidin-2-yl)amino]butyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2CCCCNc2nc(OC)cc(OC)n2)CCCC1
InChIInChI=1S/C24H30N4O4/c1-30-21-15-22(31-2)27-24(26-21)25-12-6-7-13-28-19-9-5-4-8-17(19)18-14-16(23(29)32-3)10-11-20(18)28/h10-11,14-15H,4-9,12-13H2,1-3H3,(H,25,26,27)
InChIKeyFZKPDRFYHQYOKG-UHFFFAOYSA-N
XLogP4.01
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.01
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'}

Analyze methyl 9-[4-[(4,6-dimethoxypyrimidin-2-yl)amino]butyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 9-[3-(4,6-dimethoxypyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57392041
Methyl 9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 44192212
9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-N,N-dimethyl-5,6,7,8-tetrahydrocarbazole-3-carboxamide
CID 44193527
Isopropyl 9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 44193528
9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-N-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxamide
CID 44193613
Methyl 9-[3-(4,6-dimethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57393761
Methyl 9-[3-(6-chloro-2-methyl-pyrimidin-4-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57395482
Methyl 9-[3-[(4-methoxycarbonyl-6-methyl-pyrimidin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57397330
Methyl 9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57399010
Methyl 9-[3-[(4,6-dimethoxypyrimidin-2-yl)-methyl-amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57400727
Methyl 9-[3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57402504
methyl 11-[3-(dimethylamino)propylimino]-5-methyl-6H-indolo[2,3-b]quinoline-9-carboxylate
CID 136219267

Frequently Asked Questions

What is the IUPAC name of methyl 9-[4-[(4,6-dimethoxypyrimidin-2-yl)amino]butyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The IUPAC name of methyl 9-[4-[(4,6-dimethoxypyrimidin-2-yl)amino]butyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate (CID 57397332) is methyl 9-[4-[(4,6-dimethoxypyrimidin-2-yl)amino]butyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate.
What is the SMILES notation for methyl 9-[4-[(4,6-dimethoxypyrimidin-2-yl)amino]butyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The canonical SMILES for methyl 9-[4-[(4,6-dimethoxypyrimidin-2-yl)amino]butyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate is COC(=O)c1ccc2c(c1)c1c(n2CCCCNc2nc(OC)cc(OC)n2)CCCC1.
What is the InChIKey of methyl 9-[4-[(4,6-dimethoxypyrimidin-2-yl)amino]butyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The InChIKey is FZKPDRFYHQYOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-30-21-15-22(31-2)27-24(26-21)25-12-6-7-13-28-19-9-5-4-8-17(19)18-14-16(23(29)32-3)10-11-20(18)28/h10-11,14-15H,4-9,12-13H2,1-3H3,(H,25,26,27).
What are the key properties of methyl 9-[4-[(4,6-dimethoxypyrimidin-2-yl)amino]butyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
methyl 9-[4-[(4,6-dimethoxypyrimidin-2-yl)amino]butyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate has a molecular weight of 438.53 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[4-[(4,6-dimethoxypyrimidin-2-yl)amino]butyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate is sourced from PubChem (CID 57397332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).