4-cyclopentyl-4-[1-[[1-(4-cyclopropylsulfanylphenyl)azetidin-3-yl]methyl]-2-methylpiperidin-4-yl]-2-ethyl-1,3-dihydroisoquinoline

C35H49N3S — CID 145397388

IUPAC4-cyclopentyl-4-[1-[[1-(4-cyclopropylsulfanylphenyl)azetidin-3-yl]methyl]-2-methylpiperidin-4-yl]-2-ethyl-1,3-dihydroisoquinoline
SMILESCCN1Cc2ccccc2C(C2CCCC2)(C2CCN(CC3CN(c4ccc(SC5CC5)cc4)C3)C(C)C2)C1
InChIInChI=1S/C35H49N3S/c1-3-36-24-28-8-4-7-11-34(28)35(25-36,29-9-5-6-10-29)30-18-19-37(26(2)20-30)21-27-22-38(23-27)31-12-14-32(15-13-31)39-33-16-17-33/h4,7-8,11-15,26-27,29-30,33H,3,5-6,9-10,16-25H2,1-2H3
InChIKeyRSJHRBUQWVKMKQ-UHFFFAOYSA-N
MW543.87 g/mol
LogP7.44
Rot. Bonds8

About 4-cyclopentyl-4-[1-[[1-(4-cyclopropylsulfanylphenyl)azetidin-3-yl]methyl]-2-methylpiperidin-4-yl]-2-ethyl-1,3-dihydroisoquinoline

4-cyclopentyl-4-[1-[[1-(4-cyclopropylsulfanylphenyl)azetidin-3-yl]methyl]-2-methylpiperidin-4-yl]-2-ethyl-1,3-dihydroisoquinoline (PubChem CID 145397388) has the molecular formula C35H49N3S and a molecular weight of 543.87 g/mol. Its IUPAC name is 4-cyclopentyl-4-[1-[[1-(4-cyclopropylsulfanylphenyl)azetidin-3-yl]methyl]-2-methylpiperidin-4-yl]-2-ethyl-1,3-dihydroisoquinoline.

Molecular Properties

Compound Name4-cyclopentyl-4-[1-[[1-(4-cyclopropylsulfanylphenyl)azetidin-3-yl]methyl]-2-methylpiperidin-4-yl]-2-ethyl-1,3-dihydroisoquinoline
PubChem CID145397388
Molecular FormulaC35H49N3S
Molecular Weight543.87 g/mol
Exact Mass543.36
IUPAC Name4-cyclopentyl-4-[1-[[1-(4-cyclopropylsulfanylphenyl)azetidin-3-yl]methyl]-2-methylpiperidin-4-yl]-2-ethyl-1,3-dihydroisoquinoline
SMILESCCN1Cc2ccccc2C(C2CCCC2)(C2CCN(CC3CN(c4ccc(SC5CC5)cc4)C3)C(C)C2)C1
InChIInChI=1S/C35H49N3S/c1-3-36-24-28-8-4-7-11-34(28)35(25-36,29-9-5-6-10-29)30-18-19-37(26(2)20-30)21-27-22-38(23-27)31-12-14-32(15-13-31)39-33-16-17-33/h4,7-8,11-15,26-27,29-30,33H,3,5-6,9-10,16-25H2,1-2H3
InChIKeyRSJHRBUQWVKMKQ-UHFFFAOYSA-N
XLogP7.44
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.87
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-4-[1-[[1-(4-cyclopropylsulfanylphenyl)azetidin-3-yl]methyl]-2-methylpiperidin-4-yl]-2-ethyl-1,3-dihydroisoquinoline?
The IUPAC name of 4-cyclopentyl-4-[1-[[1-(4-cyclopropylsulfanylphenyl)azetidin-3-yl]methyl]-2-methylpiperidin-4-yl]-2-ethyl-1,3-dihydroisoquinoline (CID 145397388) is 4-cyclopentyl-4-[1-[[1-(4-cyclopropylsulfanylphenyl)azetidin-3-yl]methyl]-2-methylpiperidin-4-yl]-2-ethyl-1,3-dihydroisoquinoline.
What is the SMILES notation for 4-cyclopentyl-4-[1-[[1-(4-cyclopropylsulfanylphenyl)azetidin-3-yl]methyl]-2-methylpiperidin-4-yl]-2-ethyl-1,3-dihydroisoquinoline?
The canonical SMILES for 4-cyclopentyl-4-[1-[[1-(4-cyclopropylsulfanylphenyl)azetidin-3-yl]methyl]-2-methylpiperidin-4-yl]-2-ethyl-1,3-dihydroisoquinoline is CCN1Cc2ccccc2C(C2CCCC2)(C2CCN(CC3CN(c4ccc(SC5CC5)cc4)C3)C(C)C2)C1.
What is the InChIKey of 4-cyclopentyl-4-[1-[[1-(4-cyclopropylsulfanylphenyl)azetidin-3-yl]methyl]-2-methylpiperidin-4-yl]-2-ethyl-1,3-dihydroisoquinoline?
The InChIKey is RSJHRBUQWVKMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N3S/c1-3-36-24-28-8-4-7-11-34(28)35(25-36,29-9-5-6-10-29)30-18-19-37(26(2)20-30)21-27-22-38(23-27)31-12-14-32(15-13-31)39-33-16-17-33/h4,7-8,11-15,26-27,29-30,33H,3,5-6,9-10,16-25H2,1-2H3.
What are the key properties of 4-cyclopentyl-4-[1-[[1-(4-cyclopropylsulfanylphenyl)azetidin-3-yl]methyl]-2-methylpiperidin-4-yl]-2-ethyl-1,3-dihydroisoquinoline?
4-cyclopentyl-4-[1-[[1-(4-cyclopropylsulfanylphenyl)azetidin-3-yl]methyl]-2-methylpiperidin-4-yl]-2-ethyl-1,3-dihydroisoquinoline has a molecular weight of 543.87 g/mol, XLogP of 7.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-4-[1-[[1-(4-cyclopropylsulfanylphenyl)azetidin-3-yl]methyl]-2-methylpiperidin-4-yl]-2-ethyl-1,3-dihydroisoquinoline is sourced from PubChem (CID 145397388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).