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

C29H36N2O4 — CID 70336012

IUPACN-[(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
SMILESC=CCN1CC[C@@]2(c3cccc(O)c3)C[C@H](NC(=O)C=Cc3cccc(OC)c3)CC[C@]2(OC)C1
InChIInChI=1S/C29H36N2O4/c1-4-16-31-17-15-28(23-8-6-9-25(32)19-23)20-24(13-14-29(28,21-31)35-3)30-27(33)12-11-22-7-5-10-26(18-22)34-2/h4-12,18-19,24,32H,1,13-17,20-21H2,2-3H3,(H,30,33)/t24-,28+,29+/m1/s1
InChIKeyIOZZCHKRVNWCKK-MHZHKKNFSA-N
MW476.62 g/mol
LogP4.30
Rot. Bonds8

About 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

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 (PubChem CID 70336012) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID70336012
Molecular FormulaC29H36N2O4
Molecular Weight476.62 g/mol
Exact Mass476.27
IUPAC NameN-[(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
SMILESC=CCN1CC[C@@]2(c3cccc(O)c3)C[C@H](NC(=O)C=Cc3cccc(OC)c3)CC[C@]2(OC)C1
InChIInChI=1S/C29H36N2O4/c1-4-16-31-17-15-28(23-8-6-9-25(32)19-23)20-24(13-14-29(28,21-31)35-3)30-27(33)12-11-22-7-5-10-26(18-22)34-2/h4-12,18-19,24,32H,1,13-17,20-21H2,2-3H3,(H,30,33)/t24-,28+,29+/m1/s1
InChIKeyIOZZCHKRVNWCKK-MHZHKKNFSA-N
XLogP4.30
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[3-[8a-methoxy-6-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 22441417
N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(furan-3-yl)prop-2-enamide
CID 67670736
[3-[8a-acetyloxy-6-[3-(3-hydroxyphenyl)prop-2-enoylamino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 57086173
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
(E)-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-(2-methylfuran-3-yl)prop-2-enamide
CID 18662188
N-[8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3-hydroxyphenyl)prop-2-enamide
CID 56987361
[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-[8a-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]benzamide
CID 19071570
(E)-N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 70337405
[(4aS,6S,8aR)-4a-(3-methoxyphenyl)-6-[[(E)-3-(2-methylfuran-3-yl)prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 18662024
[(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCN1CC[C@@]2(c3cccc(O)c3)C[C@H](NC(=O)C=Cc3cccc(OC)c3)CC[C@]2(OC)C1.
What is the InChIKey of 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?
The InChIKey is IOZZCHKRVNWCKK-MHZHKKNFSA-N. The full InChI is InChI=1S/C29H36N2O4/c1-4-16-31-17-15-28(23-8-6-9-25(32)19-23)20-24(13-14-29(28,21-31)35-3)30-27(33)12-11-22-7-5-10-26(18-22)34-2/h4-12,18-19,24,32H,1,13-17,20-21H2,2-3H3,(H,30,33)/t24-,28+,29+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 476.62 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70336012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).