1-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-7-[(1R,5R)-2-hydroxyimino-5-[(Z,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptan-1-one

C32H50N2O5 — CID 124866892

IUPAC1-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-7-[(1R,5R)-2-hydroxyimino-5-[(Z,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptan-1-one
SMILESCCCCC[C@H](O)/C=C\[C@H]1CCC(=NO)[C@@H]1CCCCCCC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1C
InChIInChI=1S/C32H50N2O5/c1-5-6-9-12-26(35)17-15-24-16-18-29(33-37)27(24)13-10-7-8-11-14-32(36)34-20-19-25-21-30(38-3)31(39-4)22-28(25)23(34)2/h15,17,21-24,26-27,35,37H,5-14,16,18-20H2,1-4H3/b17-15-,33-29?/t23-,24-,26-,27+/m0/s1
InChIKeyNJLBVNFDQAWROZ-CJOBQJJDSA-N
MW542.76 g/mol
LogP6.84
Rot. Bonds15

About 1-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-7-[(1R,5R)-2-hydroxyimino-5-[(Z,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptan-1-one

1-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-7-[(1R,5R)-2-hydroxyimino-5-[(Z,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptan-1-one (PubChem CID 124866892) has the molecular formula C32H50N2O5 and a molecular weight of 542.76 g/mol. Its IUPAC name is 1-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-7-[(1R,5R)-2-hydroxyimino-5-[(Z,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptan-1-one.

Molecular Properties

Compound Name1-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-7-[(1R,5R)-2-hydroxyimino-5-[(Z,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptan-1-one
PubChem CID124866892
Molecular FormulaC32H50N2O5
Molecular Weight542.76 g/mol
Exact Mass542.37
IUPAC Name1-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-7-[(1R,5R)-2-hydroxyimino-5-[(Z,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptan-1-one
SMILESCCCCC[C@H](O)/C=C\[C@H]1CCC(=NO)[C@@H]1CCCCCCC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1C
InChIInChI=1S/C32H50N2O5/c1-5-6-9-12-26(35)17-15-24-16-18-29(33-37)27(24)13-10-7-8-11-14-32(36)34-20-19-25-21-30(38-3)31(39-4)22-28(25)23(34)2/h15,17,21-24,26-27,35,37H,5-14,16,18-20H2,1-4H3/b17-15-,33-29?/t23-,24-,26-,27+/m0/s1
InChIKeyNJLBVNFDQAWROZ-CJOBQJJDSA-N
XLogP6.84
TPSA91.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.76
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-7-[(1R,5R)-2-hydroxyimino-5-[(Z,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptan-1-one?
The IUPAC name of 1-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-7-[(1R,5R)-2-hydroxyimino-5-[(Z,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptan-1-one (CID 124866892) is 1-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-7-[(1R,5R)-2-hydroxyimino-5-[(Z,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptan-1-one.
What is the SMILES notation for 1-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-7-[(1R,5R)-2-hydroxyimino-5-[(Z,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptan-1-one?
The canonical SMILES for 1-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-7-[(1R,5R)-2-hydroxyimino-5-[(Z,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptan-1-one is CCCCC[C@H](O)/C=C\[C@H]1CCC(=NO)[C@@H]1CCCCCCC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1C.
What is the InChIKey of 1-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-7-[(1R,5R)-2-hydroxyimino-5-[(Z,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptan-1-one?
The InChIKey is NJLBVNFDQAWROZ-CJOBQJJDSA-N. The full InChI is InChI=1S/C32H50N2O5/c1-5-6-9-12-26(35)17-15-24-16-18-29(33-37)27(24)13-10-7-8-11-14-32(36)34-20-19-25-21-30(38-3)31(39-4)22-28(25)23(34)2/h15,17,21-24,26-27,35,37H,5-14,16,18-20H2,1-4H3/b17-15-,33-29?/t23-,24-,26-,27+/m0/s1.
What are the key properties of 1-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-7-[(1R,5R)-2-hydroxyimino-5-[(Z,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptan-1-one?
1-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-7-[(1R,5R)-2-hydroxyimino-5-[(Z,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptan-1-one has a molecular weight of 542.76 g/mol, XLogP of 6.84, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-7-[(1R,5R)-2-hydroxyimino-5-[(Z,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptan-1-one is sourced from PubChem (CID 124866892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).