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

C36H44N2O4 — CID 70340472

IUPAC[(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
SMILESCC(=O)O[C@]12CC[C@H](N(CC(C)C)C(=O)c3ccc4ccccc4c3)C[C@]1(c1cccc(O)c1)CCN(CC1CC1)C2
InChIInChI=1S/C36H44N2O4/c1-25(2)22-38(34(41)30-14-13-28-7-4-5-8-29(28)19-30)32-15-16-36(42-26(3)39)24-37(23-27-11-12-27)18-17-35(36,21-32)31-9-6-10-33(40)20-31/h4-10,13-14,19-20,25,27,32,40H,11-12,15-18,21-24H2,1-3H3/t32-,35-,36-/m0/s1
InChIKeyCGKBSSKCLIVRFB-PUBVIUOISA-N
MW568.76 g/mol
LogP6.55
Rot. Bonds8

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

[(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate (PubChem CID 70340472) has the molecular formula C36H44N2O4 and a molecular weight of 568.76 g/mol. Its IUPAC name is [(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate.

Molecular Properties

Compound Name[(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
PubChem CID70340472
Molecular FormulaC36H44N2O4
Molecular Weight568.76 g/mol
Exact Mass568.33
IUPAC Name[(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
SMILESCC(=O)O[C@]12CC[C@H](N(CC(C)C)C(=O)c3ccc4ccccc4c3)C[C@]1(c1cccc(O)c1)CCN(CC1CC1)C2
InChIInChI=1S/C36H44N2O4/c1-25(2)22-38(34(41)30-14-13-28-7-4-5-8-29(28)19-30)32-15-16-36(42-26(3)39)24-37(23-27-11-12-27)18-17-35(36,21-32)31-9-6-10-33(40)20-31/h4-10,13-14,19-20,25,27,32,40H,11-12,15-18,21-24H2,1-3H3/t32-,35-,36-/m0/s1
InChIKeyCGKBSSKCLIVRFB-PUBVIUOISA-N
XLogP6.55
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.76
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate with MolForge

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Related Compounds

[6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 57237582
[(4aS,6R,8aR)-6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 70336590
N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)naphthalene-2-carboxamide
CID 70340829
[4a-(3-methoxyphenyl)-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 70340428
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
[3-[6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 57040879
N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide
CID 70338300
[3-[(4aS,6R,8aR)-8a-methoxy-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 70340510
[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
CID 67728303
N-[(4aS,6R,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)benzamide
CID 18662180
N-[(6R)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)benzamide
CID 70340793
[4a-(3-hydroxyphenyl)-6-[2-methylpropyl(6-phenylhexanoyl)amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 70336783

Frequently Asked Questions

What is the IUPAC name of [(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?
The IUPAC name of [(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate (CID 70340472) is [(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate.
What is the SMILES notation for [(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?
The canonical SMILES for [(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate is CC(=O)O[C@]12CC[C@H](N(CC(C)C)C(=O)c3ccc4ccccc4c3)C[C@]1(c1cccc(O)c1)CCN(CC1CC1)C2.
What is the InChIKey of [(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?
The InChIKey is CGKBSSKCLIVRFB-PUBVIUOISA-N. The full InChI is InChI=1S/C36H44N2O4/c1-25(2)22-38(34(41)30-14-13-28-7-4-5-8-29(28)19-30)32-15-16-36(42-26(3)39)24-37(23-27-11-12-27)18-17-35(36,21-32)31-9-6-10-33(40)20-31/h4-10,13-14,19-20,25,27,32,40H,11-12,15-18,21-24H2,1-3H3/t32-,35-,36-/m0/s1.
What are the key properties of [(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?
[(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate has a molecular weight of 568.76 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate is sourced from PubChem (CID 70340472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).