cis-(1S,2R)-2-[(1S)-5-bromo-1-[(2-oxopyrrolidin-1-yl)methyl]-8-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide

C29H38BrN5O5 — CID 166492676

IUPACcis-(1S,2R)-2-[(1S)-5-bromo-1-[(2-oxopyrrolidin-1-yl)methyl]-8-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)[C@H]1CCCC[C@H]1C(=O)N1CCc2c(Br)ccc(OCc3noc(C(C)C)n3)c2[C@H]1CN1CCCC1=O
InChIInChI=1S/C29H38BrN5O5/c1-17(2)28-32-24(33-40-28)16-39-23-11-10-21(30)20-12-14-35(22(26(20)23)15-34-13-6-9-25(34)36)29(38)19-8-5-4-7-18(19)27(37)31-3/h10-11,17-19,22H,4-9,12-16H2,1-3H3,(H,31,37)/t18-,19+,22+/m0/s1
InChIKeyBCLUUWDYBFYPSJ-NNMXDRDESA-N
MW616.56 g/mol
LogP4.14
Rot. Bonds8

About cis-(1S,2R)-2-[(1S)-5-bromo-1-[(2-oxopyrrolidin-1-yl)methyl]-8-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide

cis-(1S,2R)-2-[(1S)-5-bromo-1-[(2-oxopyrrolidin-1-yl)methyl]-8-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide (PubChem CID 166492676) has the molecular formula C29H38BrN5O5 and a molecular weight of 616.56 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(1S)-5-bromo-1-[(2-oxopyrrolidin-1-yl)methyl]-8-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(1S)-5-bromo-1-[(2-oxopyrrolidin-1-yl)methyl]-8-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide
PubChem CID166492676
Molecular FormulaC29H38BrN5O5
Molecular Weight616.56 g/mol
Exact Mass615.21
IUPAC Namecis-(1S,2R)-2-[(1S)-5-bromo-1-[(2-oxopyrrolidin-1-yl)methyl]-8-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)[C@H]1CCCC[C@H]1C(=O)N1CCc2c(Br)ccc(OCc3noc(C(C)C)n3)c2[C@H]1CN1CCCC1=O
InChIInChI=1S/C29H38BrN5O5/c1-17(2)28-32-24(33-40-28)16-39-23-11-10-21(30)20-12-14-35(22(26(20)23)15-34-13-6-9-25(34)36)29(38)19-8-5-4-7-18(19)27(37)31-3/h10-11,17-19,22H,4-9,12-16H2,1-3H3,(H,31,37)/t18-,19+,22+/m0/s1
InChIKeyBCLUUWDYBFYPSJ-NNMXDRDESA-N
XLogP4.14
TPSA117.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.56
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze cis-(1S,2R)-2-[(1S)-5-bromo-1-[(2-oxopyrrolidin-1-yl)methyl]-8-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(1S)-5-bromo-1-[(2-oxopyrrolidin-1-yl)methyl]-8-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-[(1S)-5-bromo-1-[(2-oxopyrrolidin-1-yl)methyl]-8-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide (CID 166492676) is cis-(1S,2R)-2-[(1S)-5-bromo-1-[(2-oxopyrrolidin-1-yl)methyl]-8-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-[(1S)-5-bromo-1-[(2-oxopyrrolidin-1-yl)methyl]-8-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-[(1S)-5-bromo-1-[(2-oxopyrrolidin-1-yl)methyl]-8-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide is CNC(=O)[C@H]1CCCC[C@H]1C(=O)N1CCc2c(Br)ccc(OCc3noc(C(C)C)n3)c2[C@H]1CN1CCCC1=O.
What is the InChIKey of cis-(1S,2R)-2-[(1S)-5-bromo-1-[(2-oxopyrrolidin-1-yl)methyl]-8-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide?
The InChIKey is BCLUUWDYBFYPSJ-NNMXDRDESA-N. The full InChI is InChI=1S/C29H38BrN5O5/c1-17(2)28-32-24(33-40-28)16-39-23-11-10-21(30)20-12-14-35(22(26(20)23)15-34-13-6-9-25(34)36)29(38)19-8-5-4-7-18(19)27(37)31-3/h10-11,17-19,22H,4-9,12-16H2,1-3H3,(H,31,37)/t18-,19+,22+/m0/s1.
What are the key properties of cis-(1S,2R)-2-[(1S)-5-bromo-1-[(2-oxopyrrolidin-1-yl)methyl]-8-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide?
cis-(1S,2R)-2-[(1S)-5-bromo-1-[(2-oxopyrrolidin-1-yl)methyl]-8-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide has a molecular weight of 616.56 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(1S)-5-bromo-1-[(2-oxopyrrolidin-1-yl)methyl]-8-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 166492676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).