N-[4-[1-[3-(4-chlorophenyl)prop-2-ynoyl]piperidin-4-yl]phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C31H30ClN3O2 — CID 171683367

About N-[4-[1-[3-(4-chlorophenyl)prop-2-ynoyl]piperidin-4-yl]phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-[4-[1-[3-(4-chlorophenyl)prop-2-ynoyl]piperidin-4-yl]phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 171683367) has the molecular formula C31H30ClN3O2 and a molecular weight of 512.05 g/mol. Its IUPAC name is N-[4-[1-[3-(4-chlorophenyl)prop-2-ynoyl]piperidin-4-yl]phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[1-[3-(4-chlorophenyl)prop-2-ynoyl]piperidin-4-yl]phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 171683367
• Molecular Formula: C31H30ClN3O2
• Molecular Weight: 512.05 g/mol
• Exact Mass: 511.20
• IUPAC Name: N-[4-[1-[3-(4-chlorophenyl)prop-2-ynoyl]piperidin-4-yl]phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CN1Cc2ccccc2CC1C(=O)Nc1ccc(C2CCN(C(=O)C#Cc3ccc(Cl)cc3)CC2)cc1
• InChI: InChI=1S/C31H30ClN3O2/c1-34-21-26-5-3-2-4-25(26)20-29(34)31(37)33-28-13-9-23(10-14-28)24-16-18-35(19-17-24)30(36)15-8-22-6-11-27(32)12-7-22/h2-7,9-14,24,29H,16-21H2,1H3,(H,33,37)
• InChIKey: MFZRGYDSKLVARQ-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.05
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[3-(4-chlorophenyl)prop-2-ynoyl]piperidin-4-yl]phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of N-[4-[1-[3-(4-chlorophenyl)prop-2-ynoyl]piperidin-4-yl]phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 171683367) is N-[4-[1-[3-(4-chlorophenyl)prop-2-ynoyl]piperidin-4-yl]phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for N-[4-[1-[3-(4-chlorophenyl)prop-2-ynoyl]piperidin-4-yl]phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for N-[4-[1-[3-(4-chlorophenyl)prop-2-ynoyl]piperidin-4-yl]phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CN1Cc2ccccc2CC1C(=O)Nc1ccc(C2CCN(C(=O)C#Cc3ccc(Cl)cc3)CC2)cc1.

What is the InChIKey of N-[4-[1-[3-(4-chlorophenyl)prop-2-ynoyl]piperidin-4-yl]phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is MFZRGYDSKLVARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN3O2/c1-34-21-26-5-3-2-4-25(26)20-29(34)31(37)33-28-13-9-23(10-14-28)24-16-18-35(19-17-24)30(36)15-8-22-6-11-27(32)12-7-22/h2-7,9-14,24,29H,16-21H2,1H3,(H,33,37).

What are the key properties of N-[4-[1-[3-(4-chlorophenyl)prop-2-ynoyl]piperidin-4-yl]phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

N-[4-[1-[3-(4-chlorophenyl)prop-2-ynoyl]piperidin-4-yl]phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 512.05 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[3-(4-chlorophenyl)prop-2-ynoyl]piperidin-4-yl]phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 171683367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).