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

C33H41N9O3 — CID 46703453

About methyl (1S,3S)-2-[4,6-bis(4-methylpiperazin-1-yl)-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(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 46703453) has the molecular formula C33H41N9O3 and a molecular weight of 611.75 g/mol. Its IUPAC name is methyl (1S,3S)-2-[4,6-bis(4-methylpiperazin-1-yl)-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(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
• PubChem CID: 46703453
• Molecular Formula: C33H41N9O3
• Molecular Weight: 611.75 g/mol
• Exact Mass: 611.33
• IUPAC Name: methyl (1S,3S)-2-[4,6-bis(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
• SMILES: COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(OC)cc2)N1c1nc(N2CCN(C)CC2)nc(N2CCN(C)CC2)n1
• InChI: InChI=1S/C33H41N9O3/c1-38-13-17-40(18-14-38)31-35-32(41-19-15-39(2)16-20-41)37-33(36-31)42-27(30(43)45-4)21-25-24-7-5-6-8-26(24)34-28(25)29(42)22-9-11-23(44-3)12-10-22/h5-12,27,29,34H,13-21H2,1-4H3/t27-,29-/m0/s1
• InChIKey: BLEKHENMFCIHBA-YTMVLYRLSA-N
• XLogP: 2.56
• TPSA: 106.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.75
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S)-2-[4,6-bis(4-methylpiperazin-1-yl)-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(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 46703453) is methyl (1S,3S)-2-[4,6-bis(4-methylpiperazin-1-yl)-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(4-methylpiperazin-1-yl)-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(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(OC)cc2)N1c1nc(N2CCN(C)CC2)nc(N2CCN(C)CC2)n1.

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

The InChIKey is BLEKHENMFCIHBA-YTMVLYRLSA-N. The full InChI is InChI=1S/C33H41N9O3/c1-38-13-17-40(18-14-38)31-35-32(41-19-15-39(2)16-20-41)37-33(36-31)42-27(30(43)45-4)21-25-24-7-5-6-8-26(24)34-28(25)29(42)22-9-11-23(44-3)12-10-22/h5-12,27,29,34H,13-21H2,1-4H3/t27-,29-/m0/s1.

What are the key properties of methyl (1S,3S)-2-[4,6-bis(4-methylpiperazin-1-yl)-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(4-methylpiperazin-1-yl)-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 611.75 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,3S)-2-[4,6-bis(4-methylpiperazin-1-yl)-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 46703453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).