4-[[(3R,4S)-2-benzyl-3-(1-methylpyrrol-2-yl)-3,4-dihydro-1H-isoquinolin-4-yl]methyl]thiomorpholine

C26H31N3S — CID 12017755

IUPAC4-[[(3R,4S)-2-benzyl-3-(1-methylpyrrol-2-yl)-3,4-dihydro-1H-isoquinolin-4-yl]methyl]thiomorpholine
SMILESCn1cccc1[C@H]1[C@H](CN2CCSCC2)c2ccccc2CN1Cc1ccccc1
InChIInChI=1S/C26H31N3S/c1-27-13-7-12-25(27)26-24(20-28-14-16-30-17-15-28)23-11-6-5-10-22(23)19-29(26)18-21-8-3-2-4-9-21/h2-13,24,26H,14-20H2,1H3/t24-,26-/m1/s1
InChIKeyLVAAJACIKRDNBN-AOYPEHQESA-N
MW417.62 g/mol
LogP4.91
Rot. Bonds5

About 4-[[(3R,4S)-2-benzyl-3-(1-methylpyrrol-2-yl)-3,4-dihydro-1H-isoquinolin-4-yl]methyl]thiomorpholine

4-[[(3R,4S)-2-benzyl-3-(1-methylpyrrol-2-yl)-3,4-dihydro-1H-isoquinolin-4-yl]methyl]thiomorpholine (PubChem CID 12017755) has the molecular formula C26H31N3S and a molecular weight of 417.62 g/mol. Its IUPAC name is 4-[[(3R,4S)-2-benzyl-3-(1-methylpyrrol-2-yl)-3,4-dihydro-1H-isoquinolin-4-yl]methyl]thiomorpholine.

Molecular Properties

Compound Name4-[[(3R,4S)-2-benzyl-3-(1-methylpyrrol-2-yl)-3,4-dihydro-1H-isoquinolin-4-yl]methyl]thiomorpholine
PubChem CID12017755
Molecular FormulaC26H31N3S
Molecular Weight417.62 g/mol
Exact Mass417.22
IUPAC Name4-[[(3R,4S)-2-benzyl-3-(1-methylpyrrol-2-yl)-3,4-dihydro-1H-isoquinolin-4-yl]methyl]thiomorpholine
SMILESCn1cccc1[C@H]1[C@H](CN2CCSCC2)c2ccccc2CN1Cc1ccccc1
InChIInChI=1S/C26H31N3S/c1-27-13-7-12-25(27)26-24(20-28-14-16-30-17-15-28)23-11-6-5-10-22(23)19-29(26)18-21-8-3-2-4-9-21/h2-13,24,26H,14-20H2,1H3/t24-,26-/m1/s1
InChIKeyLVAAJACIKRDNBN-AOYPEHQESA-N
XLogP4.91
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.62
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,4S)-2-benzyl-3-(1-methylpyrrol-2-yl)-3,4-dihydro-1H-isoquinolin-4-yl]methyl]thiomorpholine?
The IUPAC name of 4-[[(3R,4S)-2-benzyl-3-(1-methylpyrrol-2-yl)-3,4-dihydro-1H-isoquinolin-4-yl]methyl]thiomorpholine (CID 12017755) is 4-[[(3R,4S)-2-benzyl-3-(1-methylpyrrol-2-yl)-3,4-dihydro-1H-isoquinolin-4-yl]methyl]thiomorpholine.
What is the SMILES notation for 4-[[(3R,4S)-2-benzyl-3-(1-methylpyrrol-2-yl)-3,4-dihydro-1H-isoquinolin-4-yl]methyl]thiomorpholine?
The canonical SMILES for 4-[[(3R,4S)-2-benzyl-3-(1-methylpyrrol-2-yl)-3,4-dihydro-1H-isoquinolin-4-yl]methyl]thiomorpholine is Cn1cccc1[C@H]1[C@H](CN2CCSCC2)c2ccccc2CN1Cc1ccccc1.
What is the InChIKey of 4-[[(3R,4S)-2-benzyl-3-(1-methylpyrrol-2-yl)-3,4-dihydro-1H-isoquinolin-4-yl]methyl]thiomorpholine?
The InChIKey is LVAAJACIKRDNBN-AOYPEHQESA-N. The full InChI is InChI=1S/C26H31N3S/c1-27-13-7-12-25(27)26-24(20-28-14-16-30-17-15-28)23-11-6-5-10-22(23)19-29(26)18-21-8-3-2-4-9-21/h2-13,24,26H,14-20H2,1H3/t24-,26-/m1/s1.
What are the key properties of 4-[[(3R,4S)-2-benzyl-3-(1-methylpyrrol-2-yl)-3,4-dihydro-1H-isoquinolin-4-yl]methyl]thiomorpholine?
4-[[(3R,4S)-2-benzyl-3-(1-methylpyrrol-2-yl)-3,4-dihydro-1H-isoquinolin-4-yl]methyl]thiomorpholine has a molecular weight of 417.62 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,4S)-2-benzyl-3-(1-methylpyrrol-2-yl)-3,4-dihydro-1H-isoquinolin-4-yl]methyl]thiomorpholine is sourced from PubChem (CID 12017755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).