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

C31H39N7O3 — CID 46703600

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

methyl (1S,3S)-2-[4,6-bis(butylamino)-1,3,5-triazin-2-yl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 46703600) has the molecular formula C31H39N7O3 and a molecular weight of 557.70 g/mol. Its IUPAC name is methyl (1S,3S)-2-[4,6-bis(butylamino)-1,3,5-triazin-2-yl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,3S)-2-[4,6-bis(butylamino)-1,3,5-triazin-2-yl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
• PubChem CID: 46703600
• Molecular Formula: C31H39N7O3
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.31
• IUPAC Name: methyl (1S,3S)-2-[4,6-bis(butylamino)-1,3,5-triazin-2-yl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
• SMILES: CCCCNc1nc(NCCCC)nc(N2[C@@H](c3ccc(OC)cc3)c3[nH]c4ccccc4c3C[C@H]2C(=O)OC)n1
• InChI: InChI=1S/C31H39N7O3/c1-5-7-17-32-29-35-30(33-18-8-6-2)37-31(36-29)38-25(28(39)41-4)19-23-22-11-9-10-12-24(22)34-26(23)27(38)20-13-15-21(40-3)16-14-20/h9-16,25,27,34H,5-8,17-19H2,1-4H3,(H2,32,33,35,36,37)/t25-,27-/m0/s1
• InChIKey: CWIYRAGNBZATHR-BDYUSTAISA-N
• XLogP: 5.48
• TPSA: 117.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S)-2-[4,6-bis(butylamino)-1,3,5-triazin-2-yl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?

The IUPAC name of methyl (1S,3S)-2-[4,6-bis(butylamino)-1,3,5-triazin-2-yl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 46703600) is methyl (1S,3S)-2-[4,6-bis(butylamino)-1,3,5-triazin-2-yl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

What is the SMILES notation for methyl (1S,3S)-2-[4,6-bis(butylamino)-1,3,5-triazin-2-yl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?

The canonical SMILES for methyl (1S,3S)-2-[4,6-bis(butylamino)-1,3,5-triazin-2-yl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is CCCCNc1nc(NCCCC)nc(N2[C@@H](c3ccc(OC)cc3)c3[nH]c4ccccc4c3C[C@H]2C(=O)OC)n1.

What is the InChIKey of methyl (1S,3S)-2-[4,6-bis(butylamino)-1,3,5-triazin-2-yl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?

The InChIKey is CWIYRAGNBZATHR-BDYUSTAISA-N. The full InChI is InChI=1S/C31H39N7O3/c1-5-7-17-32-29-35-30(33-18-8-6-2)37-31(36-29)38-25(28(39)41-4)19-23-22-11-9-10-12-24(22)34-26(23)27(38)20-13-15-21(40-3)16-14-20/h9-16,25,27,34H,5-8,17-19H2,1-4H3,(H2,32,33,35,36,37)/t25-,27-/m0/s1.

What are the key properties of methyl (1S,3S)-2-[4,6-bis(butylamino)-1,3,5-triazin-2-yl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?

methyl (1S,3S)-2-[4,6-bis(butylamino)-1,3,5-triazin-2-yl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 557.70 g/mol, XLogP of 5.48, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,3S)-2-[4,6-bis(butylamino)-1,3,5-triazin-2-yl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 46703600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).