1-cyclopentyl-1-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-3,4-dihydro-2H-isoquinoline

C34H42N4S — CID 166724206

About 1-cyclopentyl-1-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-3,4-dihydro-2H-isoquinoline

1-cyclopentyl-1-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-3,4-dihydro-2H-isoquinoline (PubChem CID 166724206) has the molecular formula C34H42N4S and a molecular weight of 538.81 g/mol. Its IUPAC name is 1-cyclopentyl-1-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-3,4-dihydro-2H-isoquinoline.

Molecular Properties

• Compound Name: 1-cyclopentyl-1-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-3,4-dihydro-2H-isoquinoline
• PubChem CID: 166724206
• Molecular Formula: C34H42N4S
• Molecular Weight: 538.81 g/mol
• Exact Mass: 538.31
• IUPAC Name: 1-cyclopentyl-1-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-3,4-dihydro-2H-isoquinoline
• SMILES: c1ccc2c(c1)CCNC2(C1CCCC1)C1CCN(CC2CN(c3ccc(Sc4ccncc4)cc3)C2)CC1
• InChI: InChI=1S/C34H42N4S/c1-4-8-33-27(5-1)13-20-36-34(33,28-6-2-3-7-28)29-16-21-37(22-17-29)23-26-24-38(25-26)30-9-11-31(12-10-30)39-32-14-18-35-19-15-32/h1,4-5,8-12,14-15,18-19,26,28-29,36H,2-3,6-7,13,16-17,20-25H2
• InChIKey: RISICYDNCGWMFR-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 31.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.81
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-1-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-3,4-dihydro-2H-isoquinoline?

The IUPAC name of 1-cyclopentyl-1-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-3,4-dihydro-2H-isoquinoline (CID 166724206) is 1-cyclopentyl-1-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-3,4-dihydro-2H-isoquinoline.

What is the SMILES notation for 1-cyclopentyl-1-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-3,4-dihydro-2H-isoquinoline?

The canonical SMILES for 1-cyclopentyl-1-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-3,4-dihydro-2H-isoquinoline is c1ccc2c(c1)CCNC2(C1CCCC1)C1CCN(CC2CN(c3ccc(Sc4ccncc4)cc3)C2)CC1.

What is the InChIKey of 1-cyclopentyl-1-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-3,4-dihydro-2H-isoquinoline?

The InChIKey is RISICYDNCGWMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4S/c1-4-8-33-27(5-1)13-20-36-34(33,28-6-2-3-7-28)29-16-21-37(22-17-29)23-26-24-38(25-26)30-9-11-31(12-10-30)39-32-14-18-35-19-15-32/h1,4-5,8-12,14-15,18-19,26,28-29,36H,2-3,6-7,13,16-17,20-25H2.

What are the key properties of 1-cyclopentyl-1-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-3,4-dihydro-2H-isoquinoline?

1-cyclopentyl-1-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-3,4-dihydro-2H-isoquinoline has a molecular weight of 538.81 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-1-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-3,4-dihydro-2H-isoquinoline is sourced from PubChem (CID 166724206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).