N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3-methoxyphenyl)-N-methylprop-2-enamide

C30H38N2O4 — CID 70340384

IUPACN-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3-methoxyphenyl)-N-methylprop-2-enamide
SMILESCOc1cccc(C=CC(=O)N(C)[C@@H]2CC[C@]3(O)CN(CC4CC4)CC[C@@]3(c3cccc(O)c3)C2)c1
InChIInChI=1S/C30H38N2O4/c1-31(28(34)12-11-22-5-3-8-27(17-22)36-2)25-13-14-30(35)21-32(20-23-9-10-23)16-15-29(30,19-25)24-6-4-7-26(33)18-24/h3-8,11-12,17-18,23,25,33,35H,9-10,13-16,19-21H2,1-2H3/t25-,29+,30+/m1/s1
InChIKeyVOCARDVWRNGKSP-CPESWEKQSA-N
MW490.64 g/mol
LogP4.21
Rot. Bonds7

About N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3-methoxyphenyl)-N-methylprop-2-enamide

N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3-methoxyphenyl)-N-methylprop-2-enamide (PubChem CID 70340384) has the molecular formula C30H38N2O4 and a molecular weight of 490.64 g/mol. Its IUPAC name is N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3-methoxyphenyl)-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3-methoxyphenyl)-N-methylprop-2-enamide
PubChem CID70340384
Molecular FormulaC30H38N2O4
Molecular Weight490.64 g/mol
Exact Mass490.28
IUPAC NameN-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3-methoxyphenyl)-N-methylprop-2-enamide
SMILESCOc1cccc(C=CC(=O)N(C)[C@@H]2CC[C@]3(O)CN(CC4CC4)CC[C@@]3(c3cccc(O)c3)C2)c1
InChIInChI=1S/C30H38N2O4/c1-31(28(34)12-11-22-5-3-8-27(17-22)36-2)25-13-14-30(35)21-32(20-23-9-10-23)16-15-29(30,19-25)24-6-4-7-26(33)18-24/h3-8,11-12,17-18,23,25,33,35H,9-10,13-16,19-21H2,1-2H3/t25-,29+,30+/m1/s1
InChIKeyVOCARDVWRNGKSP-CPESWEKQSA-N
XLogP4.21
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3-methoxyphenyl)-N-methylprop-2-enamide with MolForge

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Related Compounds

(E)-N-[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)-N-methylprop-2-enamide
CID 70341202
[(4aS,6R,8aR)-4a-(3-hydroxyphenyl)-6-[3-(3-methoxyphenyl)prop-2-enoyl-methylamino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 70336911
[(4aS,6R,8aR)-2-(cyclopropylmethyl)-6-[[(E)-3-(furan-3-yl)prop-2-enoyl]-methylamino]-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 70340714
[(4aS,6S,8aR)-6-[3-(3-hydroxyphenyl)prop-2-enoyl-methylamino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 70339751
[3-[8a-hydroxy-6-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 70341018
[(4aS,6R,8aR)-6-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-methylamino]-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 70338681
(E)-N-[4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide
CID 70336940
(E)-N-[2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 70337378
N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide
CID 70336383
N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)-N-methylprop-2-enamide
CID 70339822
(6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-(methylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-ol
CID 70339229
N-[(4aS,6R,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-6-phenylhexanamide
CID 70341103

Frequently Asked Questions

What is the IUPAC name of N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3-methoxyphenyl)-N-methylprop-2-enamide?
The IUPAC name of N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3-methoxyphenyl)-N-methylprop-2-enamide (CID 70340384) is N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3-methoxyphenyl)-N-methylprop-2-enamide.
What is the SMILES notation for N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3-methoxyphenyl)-N-methylprop-2-enamide?
The canonical SMILES for N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3-methoxyphenyl)-N-methylprop-2-enamide is COc1cccc(C=CC(=O)N(C)[C@@H]2CC[C@]3(O)CN(CC4CC4)CC[C@@]3(c3cccc(O)c3)C2)c1.
What is the InChIKey of N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3-methoxyphenyl)-N-methylprop-2-enamide?
The InChIKey is VOCARDVWRNGKSP-CPESWEKQSA-N. The full InChI is InChI=1S/C30H38N2O4/c1-31(28(34)12-11-22-5-3-8-27(17-22)36-2)25-13-14-30(35)21-32(20-23-9-10-23)16-15-29(30,19-25)24-6-4-7-26(33)18-24/h3-8,11-12,17-18,23,25,33,35H,9-10,13-16,19-21H2,1-2H3/t25-,29+,30+/m1/s1.
What are the key properties of N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3-methoxyphenyl)-N-methylprop-2-enamide?
N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3-methoxyphenyl)-N-methylprop-2-enamide has a molecular weight of 490.64 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3-methoxyphenyl)-N-methylprop-2-enamide is sourced from PubChem (CID 70340384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).