N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-methoxyphenyl)prop-2-enamide

C29H36N2O3 — CID 70338010

IUPACN-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(C=CC(=O)N[C@H]2CC[C@@H]3CN(CC4CC4)CC[C@@]3(c3cccc(O)c3)C2)c1
InChIInChI=1S/C29H36N2O3/c1-34-27-7-2-4-21(16-27)10-13-28(33)30-25-12-11-24-20-31(19-22-8-9-22)15-14-29(24,18-25)23-5-3-6-26(32)17-23/h2-7,10,13,16-17,22,24-25,32H,8-9,11-12,14-15,18-20H2,1H3,(H,30,33)/t24-,25+,29+/m1/s1
InChIKeyBCMCEQZXXWCHQM-AHPZMPFVSA-N
MW460.62 g/mol
LogP4.75
Rot. Bonds7

About N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-methoxyphenyl)prop-2-enamide

N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-methoxyphenyl)prop-2-enamide (PubChem CID 70338010) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-methoxyphenyl)prop-2-enamide
PubChem CID70338010
Molecular FormulaC29H36N2O3
Molecular Weight460.62 g/mol
Exact Mass460.27
IUPAC NameN-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(C=CC(=O)N[C@H]2CC[C@@H]3CN(CC4CC4)CC[C@@]3(c3cccc(O)c3)C2)c1
InChIInChI=1S/C29H36N2O3/c1-34-27-7-2-4-21(16-27)10-13-28(33)30-25-12-11-24-20-31(19-22-8-9-22)15-14-29(24,18-25)23-5-3-6-26(32)17-23/h2-7,10,13,16-17,22,24-25,32H,8-9,11-12,14-15,18-20H2,1H3,(H,30,33)/t24-,25+,29+/m1/s1
InChIKeyBCMCEQZXXWCHQM-AHPZMPFVSA-N
XLogP4.75
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-methoxyphenyl)prop-2-enamide with MolForge

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Related Compounds

[3-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-6-[3-(3-methoxyphenyl)prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 70339666
[3-[2-(cyclopropylmethyl)-6-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 22441375
(E)-N-[4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)prop-2-enamide
CID 22441342
N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 57319981
(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
N-[(6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]benzamide
CID 70336222
[3-[(4aR,6R,8aS)-6-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]amino]-2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 70340016
N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3-hydroxyphenyl)prop-2-enamide
CID 56989195
N-[(4aS,6R,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3-methoxyphenyl)prop-2-enamide
CID 70336012
[3-[2-(cyclopropylmethyl)-8a-methoxy-6-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 22441171
N-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 57228064
N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide
CID 67668815

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-methoxyphenyl)prop-2-enamide?
The IUPAC name of N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-methoxyphenyl)prop-2-enamide (CID 70338010) is N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-methoxyphenyl)prop-2-enamide is COc1cccc(C=CC(=O)N[C@H]2CC[C@@H]3CN(CC4CC4)CC[C@@]3(c3cccc(O)c3)C2)c1.
What is the InChIKey of N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-methoxyphenyl)prop-2-enamide?
The InChIKey is BCMCEQZXXWCHQM-AHPZMPFVSA-N. The full InChI is InChI=1S/C29H36N2O3/c1-34-27-7-2-4-21(16-27)10-13-28(33)30-25-12-11-24-20-31(19-22-8-9-22)15-14-29(24,18-25)23-5-3-6-26(32)17-23/h2-7,10,13,16-17,22,24-25,32H,8-9,11-12,14-15,18-20H2,1H3,(H,30,33)/t24-,25+,29+/m1/s1.
What are the key properties of N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-methoxyphenyl)prop-2-enamide?
N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-methoxyphenyl)prop-2-enamide has a molecular weight of 460.62 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 70338010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).