(E)-N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(2-methylfuran-3-yl)prop-2-enamide

C29H38N2O4 — CID 67728039

IUPAC(E)-N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(2-methylfuran-3-yl)prop-2-enamide
SMILESCOc1cccc([C@@]23CCN(CC4CC4)C[C@@]2(OC)CC[C@@H](NC(=O)/C=C/c2ccoc2C)C3)c1
InChIInChI=1S/C29H38N2O4/c1-21-23(12-16-35-21)9-10-27(32)30-25-11-13-29(34-3)20-31(19-22-7-8-22)15-14-28(29,18-25)24-5-4-6-26(17-24)33-2/h4-6,9-10,12,16-17,22,25H,7-8,11,13-15,18-20H2,1-3H3,(H,30,32)/b10-9+/t25-,28+,29+/m1/s1
InChIKeyICFNKJSADOGOED-OMCXHZOFSA-N
MW478.63 g/mol
LogP4.72
Rot. Bonds8

About (E)-N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(2-methylfuran-3-yl)prop-2-enamide

(E)-N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(2-methylfuran-3-yl)prop-2-enamide (PubChem CID 67728039) has the molecular formula C29H38N2O4 and a molecular weight of 478.63 g/mol. Its IUPAC name is (E)-N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(2-methylfuran-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(2-methylfuran-3-yl)prop-2-enamide
PubChem CID67728039
Molecular FormulaC29H38N2O4
Molecular Weight478.63 g/mol
Exact Mass478.28
IUPAC Name(E)-N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(2-methylfuran-3-yl)prop-2-enamide
SMILESCOc1cccc([C@@]23CCN(CC4CC4)C[C@@]2(OC)CC[C@@H](NC(=O)/C=C/c2ccoc2C)C3)c1
InChIInChI=1S/C29H38N2O4/c1-21-23(12-16-35-21)9-10-27(32)30-25-11-13-29(34-3)20-31(19-22-7-8-22)15-14-28(29,18-25)24-5-4-6-26(17-24)33-2/h4-6,9-10,12,16-17,22,25H,7-8,11,13-15,18-20H2,1-3H3,(H,30,32)/b10-9+/t25-,28+,29+/m1/s1
InChIKeyICFNKJSADOGOED-OMCXHZOFSA-N
XLogP4.72
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

[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
[(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
[3-[(4aS,6S,8aR)-2-(cyclopropylmethyl)-8a-hydroxy-6-[3-(2-methylfuran-3-yl)prop-2-enoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 67670909
(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-[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-[(6S)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
CID 70340740
N-[(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide
CID 67670049
[(4aS,6R,8aR)-6-benzamido-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 70337393
[3-[(6R)-6-benzamido-2-(cyclopropylmethyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 70339699
[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
(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
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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(2-methylfuran-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(2-methylfuran-3-yl)prop-2-enamide (CID 67728039) is (E)-N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(2-methylfuran-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(2-methylfuran-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(2-methylfuran-3-yl)prop-2-enamide is COc1cccc([C@@]23CCN(CC4CC4)C[C@@]2(OC)CC[C@@H](NC(=O)/C=C/c2ccoc2C)C3)c1.
What is the InChIKey of (E)-N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(2-methylfuran-3-yl)prop-2-enamide?
The InChIKey is ICFNKJSADOGOED-OMCXHZOFSA-N. The full InChI is InChI=1S/C29H38N2O4/c1-21-23(12-16-35-21)9-10-27(32)30-25-11-13-29(34-3)20-31(19-22-7-8-22)15-14-28(29,18-25)24-5-4-6-26(17-24)33-2/h4-6,9-10,12,16-17,22,25H,7-8,11,13-15,18-20H2,1-3H3,(H,30,32)/b10-9+/t25-,28+,29+/m1/s1.
What are the key properties of (E)-N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(2-methylfuran-3-yl)prop-2-enamide?
(E)-N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(2-methylfuran-3-yl)prop-2-enamide has a molecular weight of 478.63 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(2-methylfuran-3-yl)prop-2-enamide is sourced from PubChem (CID 67728039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).