N-[(3R)-1-[(4-cyclopropylsulfanylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine

C23H25N3S — CID 59799777

IUPACN-[(3R)-1-[(4-cyclopropylsulfanylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
SMILESc1cc(N[C@@H]2CCN(Cc3ccc(SC4CC4)cc3)C2)c2ccncc2c1
InChIInChI=1S/C23H25N3S/c1-2-18-14-24-12-10-22(18)23(3-1)25-19-11-13-26(16-19)15-17-4-6-20(7-5-17)27-21-8-9-21/h1-7,10,12,14,19,21,25H,8-9,11,13,15-16H2/t19-/m1/s1
InChIKeySPMSXTGVXFPBBK-LJQANCHMSA-N
MW375.54 g/mol
LogP5.18
Rot. Bonds6

About N-[(3R)-1-[(4-cyclopropylsulfanylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine

N-[(3R)-1-[(4-cyclopropylsulfanylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine (PubChem CID 59799777) has the molecular formula C23H25N3S and a molecular weight of 375.54 g/mol. Its IUPAC name is N-[(3R)-1-[(4-cyclopropylsulfanylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine.

Molecular Properties

Compound NameN-[(3R)-1-[(4-cyclopropylsulfanylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
PubChem CID59799777
Molecular FormulaC23H25N3S
Molecular Weight375.54 g/mol
Exact Mass375.18
IUPAC NameN-[(3R)-1-[(4-cyclopropylsulfanylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
SMILESc1cc(N[C@@H]2CCN(Cc3ccc(SC4CC4)cc3)C2)c2ccncc2c1
InChIInChI=1S/C23H25N3S/c1-2-18-14-24-12-10-22(18)23(3-1)25-19-11-13-26(16-19)15-17-4-6-20(7-5-17)27-21-8-9-21/h1-7,10,12,14,19,21,25H,8-9,11,13,15-16H2/t19-/m1/s1
InChIKeySPMSXTGVXFPBBK-LJQANCHMSA-N
XLogP5.18
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.54
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(4-cyclopropylsulfanylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
CID 57479975
N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
CID 10245294
N-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]isoquinolin-5-amine
CID 11722582
1-[4-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]propan-2-one
CID 59159098
N-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
CID 58024867
3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenol
CID 44598899
N-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine
CID 21098440
N-[1-(pyrazin-2-ylmethyl)pyrrolidin-3-yl]isoquinolin-5-amine
CID 58024836
N-[1-(pyrimidin-4-ylmethyl)pyrrolidin-3-yl]isoquinolin-5-amine
CID 58024880
N-[[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]methyl]acetamide
CID 58022467
N-[1-(3-methylbutyl)pyrrolidin-3-yl]isoquinolin-5-amine
CID 71425512
methyl 3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]benzoate
CID 71465019

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[(4-cyclopropylsulfanylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine?
The IUPAC name of N-[(3R)-1-[(4-cyclopropylsulfanylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine (CID 59799777) is N-[(3R)-1-[(4-cyclopropylsulfanylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine.
What is the SMILES notation for N-[(3R)-1-[(4-cyclopropylsulfanylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine?
The canonical SMILES for N-[(3R)-1-[(4-cyclopropylsulfanylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine is c1cc(N[C@@H]2CCN(Cc3ccc(SC4CC4)cc3)C2)c2ccncc2c1.
What is the InChIKey of N-[(3R)-1-[(4-cyclopropylsulfanylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine?
The InChIKey is SPMSXTGVXFPBBK-LJQANCHMSA-N. The full InChI is InChI=1S/C23H25N3S/c1-2-18-14-24-12-10-22(18)23(3-1)25-19-11-13-26(16-19)15-17-4-6-20(7-5-17)27-21-8-9-21/h1-7,10,12,14,19,21,25H,8-9,11,13,15-16H2/t19-/m1/s1.
What are the key properties of N-[(3R)-1-[(4-cyclopropylsulfanylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine?
N-[(3R)-1-[(4-cyclopropylsulfanylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine has a molecular weight of 375.54 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[(4-cyclopropylsulfanylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine is sourced from PubChem (CID 59799777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).