[3-[(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate

C29H36N2O3 — CID 56999125

IUPAC[3-[(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc([C@@]23CCN(CC4CC4)C[C@H]2CC[C@@H](N(C)C(=O)c2ccccc2)C3)c1
InChIInChI=1S/C29H36N2O3/c1-21(32)34-27-10-6-9-24(17-27)29-15-16-31(19-22-11-12-22)20-25(29)13-14-26(18-29)30(2)28(33)23-7-4-3-5-8-23/h3-10,17,22,25-26H,11-16,18-20H2,1-2H3/t25-,26-,29+/m1/s1
InChIKeyMMMKBDGOLGJLME-GEBXHLAXSA-N
MW460.62 g/mol
LogP4.91
Rot. Bonds6

About [3-[(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate

[3-[(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (PubChem CID 56999125) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is [3-[(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
PubChem CID56999125
Molecular FormulaC29H36N2O3
Molecular Weight460.62 g/mol
Exact Mass460.27
IUPAC Name[3-[(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc([C@@]23CCN(CC4CC4)C[C@H]2CC[C@@H](N(C)C(=O)c2ccccc2)C3)c1
InChIInChI=1S/C29H36N2O3/c1-21(32)34-27-10-6-9-24(17-27)29-15-16-31(19-22-11-12-22)20-25(29)13-14-26(18-29)30(2)28(33)23-7-4-3-5-8-23/h3-10,17,22,25-26H,11-16,18-20H2,1-2H3/t25-,26-,29+/m1/s1
InChIKeyMMMKBDGOLGJLME-GEBXHLAXSA-N
XLogP4.91
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate with MolForge

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Related Compounds

N-[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
CID 22441366
[3-[(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 18662463
[3-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 70339347
N-[(6R)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
CID 67668859
[3-[2-(cyclopropylmethyl)-6-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 70340211
[(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
CID 57148000
N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-methoxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
CID 56991581
[3-[(6S)-6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-8-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 67728707
[3-[6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-8-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 22441193
benzyl N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylcarbamate
CID 70340100
N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
CID 57032648
[3-[(4aR,6R,8aS)-6-[methyl(phenylmethoxycarbonyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 70340463

Frequently Asked Questions

What is the IUPAC name of [3-[(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?
The IUPAC name of [3-[(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (CID 56999125) is [3-[(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate.
What is the SMILES notation for [3-[(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?
The canonical SMILES for [3-[(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate is CC(=O)Oc1cccc([C@@]23CCN(CC4CC4)C[C@H]2CC[C@@H](N(C)C(=O)c2ccccc2)C3)c1.
What is the InChIKey of [3-[(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?
The InChIKey is MMMKBDGOLGJLME-GEBXHLAXSA-N. The full InChI is InChI=1S/C29H36N2O3/c1-21(32)34-27-10-6-9-24(17-27)29-15-16-31(19-22-11-12-22)20-25(29)13-14-26(18-29)30(2)28(33)23-7-4-3-5-8-23/h3-10,17,22,25-26H,11-16,18-20H2,1-2H3/t25-,26-,29+/m1/s1.
What are the key properties of [3-[(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?
[3-[(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate has a molecular weight of 460.62 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate is sourced from PubChem (CID 56999125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).