[6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate

C32H42N2O4 — CID 57237582

IUPAC[6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
SMILESCC(=O)OC12CCC(N(CC(C)C)C(=O)c3ccccc3)CC1(c1cccc(O)c1)CCN(CC1CC1)C2
InChIInChI=1S/C32H42N2O4/c1-23(2)20-34(30(37)26-8-5-4-6-9-26)28-14-15-32(38-24(3)35)22-33(21-25-12-13-25)17-16-31(32,19-28)27-10-7-11-29(36)18-27/h4-11,18,23,25,28,36H,12-17,19-22H2,1-3H3
InChIKeyRQQLGVKVGUENSD-UHFFFAOYSA-N
MW518.70 g/mol
LogP5.40
Rot. Bonds8

About [6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate

[6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate (PubChem CID 57237582) has the molecular formula C32H42N2O4 and a molecular weight of 518.70 g/mol. Its IUPAC name is [6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate.

Molecular Properties

Compound Name[6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
PubChem CID57237582
Molecular FormulaC32H42N2O4
Molecular Weight518.70 g/mol
Exact Mass518.31
IUPAC Name[6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
SMILESCC(=O)OC12CCC(N(CC(C)C)C(=O)c3ccccc3)CC1(c1cccc(O)c1)CCN(CC1CC1)C2
InChIInChI=1S/C32H42N2O4/c1-23(2)20-34(30(37)26-8-5-4-6-9-26)28-14-15-32(38-24(3)35)22-33(21-25-12-13-25)17-16-31(32,19-28)27-10-7-11-29(36)18-27/h4-11,18,23,25,28,36H,12-17,19-22H2,1-3H3
InChIKeyRQQLGVKVGUENSD-UHFFFAOYSA-N
XLogP5.40
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.70
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?
The IUPAC name of [6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate (CID 57237582) is [6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate.
What is the SMILES notation for [6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?
The canonical SMILES for [6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate is CC(=O)OC12CCC(N(CC(C)C)C(=O)c3ccccc3)CC1(c1cccc(O)c1)CCN(CC1CC1)C2.
What is the InChIKey of [6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?
The InChIKey is RQQLGVKVGUENSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O4/c1-23(2)20-34(30(37)26-8-5-4-6-9-26)28-14-15-32(38-24(3)35)22-33(21-25-12-13-25)17-16-31(32,19-28)27-10-7-11-29(36)18-27/h4-11,18,23,25,28,36H,12-17,19-22H2,1-3H3.
What are the key properties of [6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?
[6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate has a molecular weight of 518.70 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate is sourced from PubChem (CID 57237582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).