methyl 2-(naphthalen-2-ylmethyl)-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate;2,2,2-trifluoroacetic acid

C33H34F3N5O4 — CID 71714952

About methyl 2-(naphthalen-2-ylmethyl)-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate;2,2,2-trifluoroacetic acid

methyl 2-(naphthalen-2-ylmethyl)-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 71714952) has the molecular formula C33H34F3N5O4 and a molecular weight of 621.66 g/mol. Its IUPAC name is methyl 2-(naphthalen-2-ylmethyl)-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: methyl 2-(naphthalen-2-ylmethyl)-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 71714952
• Molecular Formula: C33H34F3N5O4
• Molecular Weight: 621.66 g/mol
• Exact Mass: 621.26
• IUPAC Name: methyl 2-(naphthalen-2-ylmethyl)-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: COC(=O)c1ccc2c(c1)[nH]c1nc(Cc3ccc4ccccc4c3)nc(NCCCN3CCCCC3)c12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H33N5O2.C2HF3O2/c1-38-31(37)24-12-13-25-26(20-24)33-30-28(25)29(32-14-7-17-36-15-5-2-6-16-36)34-27(35-30)19-21-10-11-22-8-3-4-9-23(22)18-21;3-2(4,5)1(6)7/h3-4,8-13,18,20H,2,5-7,14-17,19H2,1H3,(H2,32,33,34,35);(H,6,7)
• InChIKey: KINWVCDRRMKPAB-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.66
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-(naphthalen-2-ylmethyl)-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of methyl 2-(naphthalen-2-ylmethyl)-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate;2,2,2-trifluoroacetic acid (CID 71714952) is methyl 2-(naphthalen-2-ylmethyl)-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for methyl 2-(naphthalen-2-ylmethyl)-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate;2,2,2-trifluoroacetic acid?

The canonical SMILES for methyl 2-(naphthalen-2-ylmethyl)-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)c1ccc2c(c1)[nH]c1nc(Cc3ccc4ccccc4c3)nc(NCCCN3CCCCC3)c12.O=C(O)C(F)(F)F.

What is the InChIKey of methyl 2-(naphthalen-2-ylmethyl)-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is KINWVCDRRMKPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O2.C2HF3O2/c1-38-31(37)24-12-13-25-26(20-24)33-30-28(25)29(32-14-7-17-36-15-5-2-6-16-36)34-27(35-30)19-21-10-11-22-8-3-4-9-23(22)18-21;3-2(4,5)1(6)7/h3-4,8-13,18,20H,2,5-7,14-17,19H2,1H3,(H2,32,33,34,35);(H,6,7).

What are the key properties of methyl 2-(naphthalen-2-ylmethyl)-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate;2,2,2-trifluoroacetic acid?

methyl 2-(naphthalen-2-ylmethyl)-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 621.66 g/mol, XLogP of 6.56, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(naphthalen-2-ylmethyl)-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71714952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).