cis-(1S,2R)-N-[[5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide

C28H30N2O4S — CID 130448825

IUPACcis-(1S,2R)-N-[[5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)[C@H]3C[C@H]3c3ccccc3)c3c2CCN(S(C)(=O)=O)C3)c1
InChIInChI=1S/C28H30N2O4S/c1-34-22-10-6-9-20(15-22)23-12-11-21(27-18-30(35(2,32)33)14-13-24(23)27)17-29-28(31)26-16-25(26)19-7-4-3-5-8-19/h3-12,15,25-26H,13-14,16-18H2,1-2H3,(H,29,31)/t25-,26-/m0/s1
InChIKeyQKUJJTZLJPIGJJ-UIOOFZCWSA-N
MW490.63 g/mol
LogP4.10
Rot. Bonds7

About cis-(1S,2R)-N-[[5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide

cis-(1S,2R)-N-[[5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 130448825) has the molecular formula C28H30N2O4S and a molecular weight of 490.63 g/mol. Its IUPAC name is cis-(1S,2R)-N-[[5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-[[5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide
PubChem CID130448825
Molecular FormulaC28H30N2O4S
Molecular Weight490.63 g/mol
Exact Mass490.19
IUPAC Namecis-(1S,2R)-N-[[5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)[C@H]3C[C@H]3c3ccccc3)c3c2CCN(S(C)(=O)=O)C3)c1
InChIInChI=1S/C28H30N2O4S/c1-34-22-10-6-9-20(15-22)23-12-11-21(27-18-30(35(2,32)33)14-13-24(23)27)17-29-28(31)26-16-25(26)19-7-4-3-5-8-19/h3-12,15,25-26H,13-14,16-18H2,1-2H3,(H,29,31)/t25-,26-/m0/s1
InChIKeyQKUJJTZLJPIGJJ-UIOOFZCWSA-N
XLogP4.10
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1S,2S)-N-[[2-benzyl-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 130449224
N-ethyl-5-(3-methoxyphenyl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 130467189
5-(3-methoxyphenyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 130449113
2-[(3E)-hexa-1,3,5-trien-3-yl]-N-[[5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide
CID 145028200
(1S)-N-[[2-(3,5-difluorobenzoyl)-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 118917968
trans-(1S,2S)-N-[[5-(3-methoxyphenyl)-2-(3,3,3-trifluoro-2-hydroxypropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 130449074
5-(3-methoxyphenyl)-N-(3-methylbutan-2-yl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 118918009
5-(3-methoxyphenyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-(2,4,4-trimethylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 130448883
5-(3-methoxyphenyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-N-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 118917997
5-(3-methoxyphenyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-pyridin-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 118918074
5-(3-methoxyphenyl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-pyridin-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 118928297
trans-(1S,2S)-N-[[5-(3-methoxyphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 118928346

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[[5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-[[5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide (CID 130448825) is cis-(1S,2R)-N-[[5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-[[5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-[[5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide is COc1cccc(-c2ccc(CNC(=O)[C@H]3C[C@H]3c3ccccc3)c3c2CCN(S(C)(=O)=O)C3)c1.
What is the InChIKey of cis-(1S,2R)-N-[[5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is QKUJJTZLJPIGJJ-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H30N2O4S/c1-34-22-10-6-9-20(15-22)23-12-11-21(27-18-30(35(2,32)33)14-13-24(23)27)17-29-28(31)26-16-25(26)19-7-4-3-5-8-19/h3-12,15,25-26H,13-14,16-18H2,1-2H3,(H,29,31)/t25-,26-/m0/s1.
What are the key properties of cis-(1S,2R)-N-[[5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide?
cis-(1S,2R)-N-[[5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 490.63 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-[[5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 130448825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).