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

C28H32N4O4 — CID 130449028

IUPACcis-(1R,2S)-N-[[5-(3-methoxyphenyl)-2-(3-methyloxetan-3-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)[C@@H]3C[C@@H]3c3nc(C)no3)c3c2CCN(C2(C)COC2)C3)c1
InChIInChI=1S/C28H32N4O4/c1-17-30-27(36-31-17)24-12-23(24)26(33)29-13-19-7-8-21(18-5-4-6-20(11-18)34-3)22-9-10-32(14-25(19)22)28(2)15-35-16-28/h4-8,11,23-24H,9-10,12-16H2,1-3H3,(H,29,33)/t23-,24+/m1/s1
InChIKeyKXOPHSZQAQGJJY-RPWUZVMVSA-N
MW488.59 g/mol
LogP3.62
Rot. Bonds7

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

cis-(1R,2S)-N-[[5-(3-methoxyphenyl)-2-(3-methyloxetan-3-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxamide (PubChem CID 130449028) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is cis-(1R,2S)-N-[[5-(3-methoxyphenyl)-2-(3-methyloxetan-3-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-[[5-(3-methoxyphenyl)-2-(3-methyloxetan-3-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxamide
PubChem CID130449028
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Namecis-(1R,2S)-N-[[5-(3-methoxyphenyl)-2-(3-methyloxetan-3-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)[C@@H]3C[C@@H]3c3nc(C)no3)c3c2CCN(C2(C)COC2)C3)c1
InChIInChI=1S/C28H32N4O4/c1-17-30-27(36-31-17)24-12-23(24)26(33)29-13-19-7-8-21(18-5-4-6-20(11-18)34-3)22-9-10-32(14-25(19)22)28(2)15-35-16-28/h4-8,11,23-24H,9-10,12-16H2,1-3H3,(H,29,33)/t23-,24+/m1/s1
InChIKeyKXOPHSZQAQGJJY-RPWUZVMVSA-N
XLogP3.62
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze cis-(1R,2S)-N-[[5-(3-methoxyphenyl)-2-(3-methyloxetan-3-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-[[5-(3-methoxyphenyl)-2-(3-methyloxetan-3-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-[[5-(3-methoxyphenyl)-2-(3-methyloxetan-3-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxamide (CID 130449028) is cis-(1R,2S)-N-[[5-(3-methoxyphenyl)-2-(3-methyloxetan-3-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-[[5-(3-methoxyphenyl)-2-(3-methyloxetan-3-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-[[5-(3-methoxyphenyl)-2-(3-methyloxetan-3-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxamide is COc1cccc(-c2ccc(CNC(=O)[C@@H]3C[C@@H]3c3nc(C)no3)c3c2CCN(C2(C)COC2)C3)c1.
What is the InChIKey of cis-(1R,2S)-N-[[5-(3-methoxyphenyl)-2-(3-methyloxetan-3-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is KXOPHSZQAQGJJY-RPWUZVMVSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-17-30-27(36-31-17)24-12-23(24)26(33)29-13-19-7-8-21(18-5-4-6-20(11-18)34-3)22-9-10-32(14-25(19)22)28(2)15-35-16-28/h4-8,11,23-24H,9-10,12-16H2,1-3H3,(H,29,33)/t23-,24+/m1/s1.
What are the key properties of cis-(1R,2S)-N-[[5-(3-methoxyphenyl)-2-(3-methyloxetan-3-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxamide?
cis-(1R,2S)-N-[[5-(3-methoxyphenyl)-2-(3-methyloxetan-3-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 488.59 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-[[5-(3-methoxyphenyl)-2-(3-methyloxetan-3-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 130449028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).