methyl 2-[3-[(4-iodo-2-methyl-4,5,6,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-7-yl)methyl]indol-1-yl]acetate

C20H23IN4O2 — CID 46937923

IUPACmethyl 2-[3-[(4-iodo-2-methyl-4,5,6,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-7-yl)methyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(CN2CCC3=C(C2)NC(C)=NC3I)c2ccccc21
InChIInChI=1S/C20H23IN4O2/c1-13-22-17-11-24(8-7-16(17)20(21)23-13)9-14-10-25(12-19(26)27-2)18-6-4-3-5-15(14)18/h3-6,10,20H,7-9,11-12H2,1-2H3,(H,22,23)
InChIKeyRUSPGRHMRZQZNI-UHFFFAOYSA-N
MW478.33 g/mol
LogP3.06
Rot. Bonds4

About methyl 2-[3-[(4-iodo-2-methyl-4,5,6,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-7-yl)methyl]indol-1-yl]acetate

methyl 2-[3-[(4-iodo-2-methyl-4,5,6,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-7-yl)methyl]indol-1-yl]acetate (PubChem CID 46937923) has the molecular formula C20H23IN4O2 and a molecular weight of 478.33 g/mol. Its IUPAC name is methyl 2-[3-[(4-iodo-2-methyl-4,5,6,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-7-yl)methyl]indol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(4-iodo-2-methyl-4,5,6,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-7-yl)methyl]indol-1-yl]acetate
PubChem CID46937923
Molecular FormulaC20H23IN4O2
Molecular Weight478.33 g/mol
Exact Mass478.09
IUPAC Namemethyl 2-[3-[(4-iodo-2-methyl-4,5,6,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-7-yl)methyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(CN2CCC3=C(C2)NC(C)=NC3I)c2ccccc21
InChIInChI=1S/C20H23IN4O2/c1-13-22-17-11-24(8-7-16(17)20(21)23-13)9-14-10-25(12-19(26)27-2)18-6-4-3-5-15(14)18/h3-6,10,20H,7-9,11-12H2,1-2H3,(H,22,23)
InChIKeyRUSPGRHMRZQZNI-UHFFFAOYSA-N
XLogP3.06
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.33
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze methyl 2-[3-[(4-iodo-2-methyl-4,5,6,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-7-yl)methyl]indol-1-yl]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(4-iodo-2-methyl-4,5,6,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-7-yl)methyl]indol-1-yl]acetate?
The IUPAC name of methyl 2-[3-[(4-iodo-2-methyl-4,5,6,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-7-yl)methyl]indol-1-yl]acetate (CID 46937923) is methyl 2-[3-[(4-iodo-2-methyl-4,5,6,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-7-yl)methyl]indol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[(4-iodo-2-methyl-4,5,6,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-7-yl)methyl]indol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[(4-iodo-2-methyl-4,5,6,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-7-yl)methyl]indol-1-yl]acetate is COC(=O)Cn1cc(CN2CCC3=C(C2)NC(C)=NC3I)c2ccccc21.
What is the InChIKey of methyl 2-[3-[(4-iodo-2-methyl-4,5,6,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-7-yl)methyl]indol-1-yl]acetate?
The InChIKey is RUSPGRHMRZQZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23IN4O2/c1-13-22-17-11-24(8-7-16(17)20(21)23-13)9-14-10-25(12-19(26)27-2)18-6-4-3-5-15(14)18/h3-6,10,20H,7-9,11-12H2,1-2H3,(H,22,23).
What are the key properties of methyl 2-[3-[(4-iodo-2-methyl-4,5,6,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-7-yl)methyl]indol-1-yl]acetate?
methyl 2-[3-[(4-iodo-2-methyl-4,5,6,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-7-yl)methyl]indol-1-yl]acetate has a molecular weight of 478.33 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(4-iodo-2-methyl-4,5,6,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-7-yl)methyl]indol-1-yl]acetate is sourced from PubChem (CID 46937923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).