3-[(4aR)-8a-methoxy-1,2-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl]-N-[2-[4-[(Z)-1-amino-3-nitroso-3-oxoprop-1-en-2-yl]phenyl]ethyl]-2-hydroxy-4-methylbenzamide

C31H38N4O6 — CID 129172813

IUPAC3-[(4aR)-8a-methoxy-1,2-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl]-N-[2-[4-[(Z)-1-amino-3-nitroso-3-oxoprop-1-en-2-yl]phenyl]ethyl]-2-hydroxy-4-methylbenzamide
SMILESCOC12CCC(=O)C[C@@]1(c1c(C)ccc(C(=O)NCCc3ccc(/C(=C/N)C(=O)N=O)cc3)c1O)CCN(C)C2C
InChIInChI=1S/C31H38N4O6/c1-19-5-10-24(28(38)33-15-12-21-6-8-22(9-7-21)25(18-32)29(39)34-40)27(37)26(19)30-14-16-35(3)20(2)31(30,41-4)13-11-23(36)17-30/h5-10,18,20,37H,11-17,32H2,1-4H3,(H,33,38)/b25-18-/t20?,30-,31?/m1/s1
InChIKeyQCGBVNMDONUQOS-BLOMANPLSA-N
MW562.67 g/mol
LogP3.37
Rot. Bonds8

About 3-[(4aR)-8a-methoxy-1,2-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl]-N-[2-[4-[(Z)-1-amino-3-nitroso-3-oxoprop-1-en-2-yl]phenyl]ethyl]-2-hydroxy-4-methylbenzamide

3-[(4aR)-8a-methoxy-1,2-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl]-N-[2-[4-[(Z)-1-amino-3-nitroso-3-oxoprop-1-en-2-yl]phenyl]ethyl]-2-hydroxy-4-methylbenzamide (PubChem CID 129172813) has the molecular formula C31H38N4O6 and a molecular weight of 562.67 g/mol. Its IUPAC name is 3-[(4aR)-8a-methoxy-1,2-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl]-N-[2-[4-[(Z)-1-amino-3-nitroso-3-oxoprop-1-en-2-yl]phenyl]ethyl]-2-hydroxy-4-methylbenzamide.

Molecular Properties

Compound Name3-[(4aR)-8a-methoxy-1,2-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl]-N-[2-[4-[(Z)-1-amino-3-nitroso-3-oxoprop-1-en-2-yl]phenyl]ethyl]-2-hydroxy-4-methylbenzamide
PubChem CID129172813
Molecular FormulaC31H38N4O6
Molecular Weight562.67 g/mol
Exact Mass562.28
IUPAC Name3-[(4aR)-8a-methoxy-1,2-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl]-N-[2-[4-[(Z)-1-amino-3-nitroso-3-oxoprop-1-en-2-yl]phenyl]ethyl]-2-hydroxy-4-methylbenzamide
SMILESCOC12CCC(=O)C[C@@]1(c1c(C)ccc(C(=O)NCCc3ccc(/C(=C/N)C(=O)N=O)cc3)c1O)CCN(C)C2C
InChIInChI=1S/C31H38N4O6/c1-19-5-10-24(28(38)33-15-12-21-6-8-22(9-7-21)25(18-32)29(39)34-40)27(37)26(19)30-14-16-35(3)20(2)31(30,41-4)13-11-23(36)17-30/h5-10,18,20,37H,11-17,32H2,1-4H3,(H,33,38)/b25-18-/t20?,30-,31?/m1/s1
InChIKeyQCGBVNMDONUQOS-BLOMANPLSA-N
XLogP3.37
TPSA151.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.67
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[(4aR)-8a-methoxy-1,2-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl]-N-[2-[4-[(Z)-1-amino-3-nitroso-3-oxoprop-1-en-2-yl]phenyl]ethyl]-2-hydroxy-4-methylbenzamide with MolForge

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Related Compounds

N-[2-[4-[(Z)-1,3-diamino-3-oxoprop-1-en-2-yl]phenyl]ethyl]-3-(1,2-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-4a-yl)-2-hydroxy-4-methylbenzamide
CID 144501700
3-(7a-hydroxy-1-methyl-5-oxo-1,2,3,4,6,7-hexahydroinden-3a-yl)-N-[2-(4-bromophenyl)ethyl]-2-hydroxy-4-methylbenzamide
CID 123198612
N-[2-[4-[(Z,3Z)-1-amino-3-(1-methoxyethylimino)prop-1-en-2-yl]phenyl]ethyl]-2-hydroxy-3-[(8R,9R)-8-hydroxy-1,9-dimethyl-5-oxoazonan-3-yl]-4-methylbenzamide;ethane
CID 144501676
(1R,9R,10S)-N-[2-[4-(2,4-dioxo-1H-pyrimidin-5-yl)phenyl]ethyl]-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 89344278
(1R,9R)-3-hydroxy-4,10-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 88766537
3-hydroxy-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-13-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide
CID 123313329
2-[[3-(8a-hydroxy-1,2-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl)-2-methoxy-4-methylphenoxy]carbonylamino]acetic acid;ethane;propane
CID 143836115
(1S,9R,10S)-3,10-dihydroxy-17-methyl-N-[2-[4-(2-methyl-6-oxo-1H-pyrimidin-5-yl)phenyl]ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 122492483
(1S,5S,13R,17R)-N-[2-[4-(2,4-dioxo-1H-pyrimidin-5-yl)phenyl]ethyl]-17-methoxy-4-methyl-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide
CID 131966837
4-methyl-N-[2-(4-methylphenyl)ethyl]-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
CID 122172205
3-[(4aR)-2-(cyclopropylmethyl)-11a-hydroxy-1,2-dimethyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-2-ium-4a-yl]-2-hydroxy-4-methyl-N-[2-(4-phenylphenyl)ethyl]benzamide
CID 143765057
3-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-4-methylbenzamide
CID 61017535

Frequently Asked Questions

What is the IUPAC name of 3-[(4aR)-8a-methoxy-1,2-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl]-N-[2-[4-[(Z)-1-amino-3-nitroso-3-oxoprop-1-en-2-yl]phenyl]ethyl]-2-hydroxy-4-methylbenzamide?
The IUPAC name of 3-[(4aR)-8a-methoxy-1,2-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl]-N-[2-[4-[(Z)-1-amino-3-nitroso-3-oxoprop-1-en-2-yl]phenyl]ethyl]-2-hydroxy-4-methylbenzamide (CID 129172813) is 3-[(4aR)-8a-methoxy-1,2-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl]-N-[2-[4-[(Z)-1-amino-3-nitroso-3-oxoprop-1-en-2-yl]phenyl]ethyl]-2-hydroxy-4-methylbenzamide.
What is the SMILES notation for 3-[(4aR)-8a-methoxy-1,2-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl]-N-[2-[4-[(Z)-1-amino-3-nitroso-3-oxoprop-1-en-2-yl]phenyl]ethyl]-2-hydroxy-4-methylbenzamide?
The canonical SMILES for 3-[(4aR)-8a-methoxy-1,2-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl]-N-[2-[4-[(Z)-1-amino-3-nitroso-3-oxoprop-1-en-2-yl]phenyl]ethyl]-2-hydroxy-4-methylbenzamide is COC12CCC(=O)C[C@@]1(c1c(C)ccc(C(=O)NCCc3ccc(/C(=C/N)C(=O)N=O)cc3)c1O)CCN(C)C2C.
What is the InChIKey of 3-[(4aR)-8a-methoxy-1,2-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl]-N-[2-[4-[(Z)-1-amino-3-nitroso-3-oxoprop-1-en-2-yl]phenyl]ethyl]-2-hydroxy-4-methylbenzamide?
The InChIKey is QCGBVNMDONUQOS-BLOMANPLSA-N. The full InChI is InChI=1S/C31H38N4O6/c1-19-5-10-24(28(38)33-15-12-21-6-8-22(9-7-21)25(18-32)29(39)34-40)27(37)26(19)30-14-16-35(3)20(2)31(30,41-4)13-11-23(36)17-30/h5-10,18,20,37H,11-17,32H2,1-4H3,(H,33,38)/b25-18-/t20?,30-,31?/m1/s1.
What are the key properties of 3-[(4aR)-8a-methoxy-1,2-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl]-N-[2-[4-[(Z)-1-amino-3-nitroso-3-oxoprop-1-en-2-yl]phenyl]ethyl]-2-hydroxy-4-methylbenzamide?
3-[(4aR)-8a-methoxy-1,2-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl]-N-[2-[4-[(Z)-1-amino-3-nitroso-3-oxoprop-1-en-2-yl]phenyl]ethyl]-2-hydroxy-4-methylbenzamide has a molecular weight of 562.67 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR)-8a-methoxy-1,2-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl]-N-[2-[4-[(Z)-1-amino-3-nitroso-3-oxoprop-1-en-2-yl]phenyl]ethyl]-2-hydroxy-4-methylbenzamide is sourced from PubChem (CID 129172813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).