methyl (1S,3R)-2-[4,6-bis(3-aminopropyl)-1,3,5-triazin-2-yl]-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

C29H35N7O2 — CID 46907447

IUPACmethyl (1S,3R)-2-[4,6-bis(3-aminopropyl)-1,3,5-triazin-2-yl]-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C)cc2)N1c1nc(CCCN)nc(CCCN)n1
InChIInChI=1S/C29H35N7O2/c1-18-11-13-19(14-12-18)27-26-21(20-7-3-4-8-22(20)32-26)17-23(28(37)38-2)36(27)29-34-24(9-5-15-30)33-25(35-29)10-6-16-31/h3-4,7-8,11-14,23,27,32H,5-6,9-10,15-17,30-31H2,1-2H3/t23-,27+/m1/s1
InChIKeyFORNHFHOFANIMF-KCWPFWIISA-N
MW513.65 g/mol
LogP3.14
Rot. Bonds9

About methyl (1S,3R)-2-[4,6-bis(3-aminopropyl)-1,3,5-triazin-2-yl]-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

methyl (1S,3R)-2-[4,6-bis(3-aminopropyl)-1,3,5-triazin-2-yl]-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 46907447) has the molecular formula C29H35N7O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is methyl (1S,3R)-2-[4,6-bis(3-aminopropyl)-1,3,5-triazin-2-yl]-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R)-2-[4,6-bis(3-aminopropyl)-1,3,5-triazin-2-yl]-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID46907447
Molecular FormulaC29H35N7O2
Molecular Weight513.65 g/mol
Exact Mass513.29
IUPAC Namemethyl (1S,3R)-2-[4,6-bis(3-aminopropyl)-1,3,5-triazin-2-yl]-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C)cc2)N1c1nc(CCCN)nc(CCCN)n1
InChIInChI=1S/C29H35N7O2/c1-18-11-13-19(14-12-18)27-26-21(20-7-3-4-8-22(20)32-26)17-23(28(37)38-2)36(27)29-34-24(9-5-15-30)33-25(35-29)10-6-16-31/h3-4,7-8,11-14,23,27,32H,5-6,9-10,15-17,30-31H2,1-2H3/t23-,27+/m1/s1
InChIKeyFORNHFHOFANIMF-KCWPFWIISA-N
XLogP3.14
TPSA136.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.65
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (1S,3R)-2-[4,6-bis(3-aminopropyl)-1,3,5-triazin-2-yl]-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R)-2-[4,6-bis(3-aminopropyl)-1,3,5-triazin-2-yl]-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl (1S,3R)-2-[4,6-bis(3-aminopropyl)-1,3,5-triazin-2-yl]-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 46907447) is methyl (1S,3R)-2-[4,6-bis(3-aminopropyl)-1,3,5-triazin-2-yl]-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl (1S,3R)-2-[4,6-bis(3-aminopropyl)-1,3,5-triazin-2-yl]-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl (1S,3R)-2-[4,6-bis(3-aminopropyl)-1,3,5-triazin-2-yl]-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C)cc2)N1c1nc(CCCN)nc(CCCN)n1.
What is the InChIKey of methyl (1S,3R)-2-[4,6-bis(3-aminopropyl)-1,3,5-triazin-2-yl]-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is FORNHFHOFANIMF-KCWPFWIISA-N. The full InChI is InChI=1S/C29H35N7O2/c1-18-11-13-19(14-12-18)27-26-21(20-7-3-4-8-22(20)32-26)17-23(28(37)38-2)36(27)29-34-24(9-5-15-30)33-25(35-29)10-6-16-31/h3-4,7-8,11-14,23,27,32H,5-6,9-10,15-17,30-31H2,1-2H3/t23-,27+/m1/s1.
What are the key properties of methyl (1S,3R)-2-[4,6-bis(3-aminopropyl)-1,3,5-triazin-2-yl]-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
methyl (1S,3R)-2-[4,6-bis(3-aminopropyl)-1,3,5-triazin-2-yl]-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 513.65 g/mol, XLogP of 3.14, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R)-2-[4,6-bis(3-aminopropyl)-1,3,5-triazin-2-yl]-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 46907447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).