methyl 4-(3-piperidin-1-ylpropylamino)-2-[[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate

C29H32F3N5O3 — CID 71714974

About methyl 4-(3-piperidin-1-ylpropylamino)-2-[[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate

methyl 4-(3-piperidin-1-ylpropylamino)-2-[[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate (PubChem CID 71714974) has the molecular formula C29H32F3N5O3 and a molecular weight of 555.60 g/mol. Its IUPAC name is methyl 4-(3-piperidin-1-ylpropylamino)-2-[[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(3-piperidin-1-ylpropylamino)-2-[[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate
• PubChem CID: 71714974
• Molecular Formula: C29H32F3N5O3
• Molecular Weight: 555.60 g/mol
• Exact Mass: 555.25
• IUPAC Name: methyl 4-(3-piperidin-1-ylpropylamino)-2-[[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)[nH]c1nc(Cc3cccc(C(O)C(F)(F)F)c3)nc(NCCCN3CCCCC3)c12
• InChI: InChI=1S/C29H32F3N5O3/c1-40-28(39)20-9-10-21-22(17-20)34-27-24(21)26(33-11-6-14-37-12-3-2-4-13-37)35-23(36-27)16-18-7-5-8-19(15-18)25(38)29(30,31)32/h5,7-10,15,17,25,38H,2-4,6,11-14,16H2,1H3,(H2,33,34,35,36)
• InChIKey: PUIIDXBLPMZLKW-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 103.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.60
LogP ≤ 5	5.37
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 4-(3-piperidin-1-ylpropylamino)-2-[[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate?

The IUPAC name of methyl 4-(3-piperidin-1-ylpropylamino)-2-[[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate (CID 71714974) is methyl 4-(3-piperidin-1-ylpropylamino)-2-[[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate.

What is the SMILES notation for methyl 4-(3-piperidin-1-ylpropylamino)-2-[[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate?

The canonical SMILES for methyl 4-(3-piperidin-1-ylpropylamino)-2-[[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate is COC(=O)c1ccc2c(c1)[nH]c1nc(Cc3cccc(C(O)C(F)(F)F)c3)nc(NCCCN3CCCCC3)c12.

What is the InChIKey of methyl 4-(3-piperidin-1-ylpropylamino)-2-[[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate?

The InChIKey is PUIIDXBLPMZLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O3/c1-40-28(39)20-9-10-21-22(17-20)34-27-24(21)26(33-11-6-14-37-12-3-2-4-13-37)35-23(36-27)16-18-7-5-8-19(15-18)25(38)29(30,31)32/h5,7-10,15,17,25,38H,2-4,6,11-14,16H2,1H3,(H2,33,34,35,36).

What are the key properties of methyl 4-(3-piperidin-1-ylpropylamino)-2-[[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate?

methyl 4-(3-piperidin-1-ylpropylamino)-2-[[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate has a molecular weight of 555.60 g/mol, XLogP of 5.37, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(3-piperidin-1-ylpropylamino)-2-[[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate is sourced from PubChem (CID 71714974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).