[(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-prop-2-ynoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] 4-(2-methoxyphenyl)piperazine-1-carboxylate

C44H54N2O6 — CID 171352005

IUPAC[(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-prop-2-ynoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] 4-(2-methoxyphenyl)piperazine-1-carboxylate
SMILESC#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)N6CCN(c7ccccc7OC)CC6)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C44H54N2O6/c1-9-26-51-38(48)41(4)17-16-40(3)18-20-43(6)35-15-14-30-29(2)37(33(47)27-31(30)42(35,5)19-21-44(43,7)36(40)28-41)52-39(49)46-24-22-45(23-25-46)32-12-10-11-13-34(32)50-8/h1,10-15,27,36H,16-26,28H2,2-8H3/t36-,40-,41-,42+,43-,44+/m1/s1
InChIKeyYOZZDAVFZAIGGI-DBNCYVEASA-N
MW706.92 g/mol
LogP8.20
Rot. Bonds5

About [(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-prop-2-ynoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] 4-(2-methoxyphenyl)piperazine-1-carboxylate

[(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-prop-2-ynoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] 4-(2-methoxyphenyl)piperazine-1-carboxylate (PubChem CID 171352005) has the molecular formula C44H54N2O6 and a molecular weight of 706.92 g/mol. Its IUPAC name is [(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-prop-2-ynoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] 4-(2-methoxyphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-prop-2-ynoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] 4-(2-methoxyphenyl)piperazine-1-carboxylate
PubChem CID171352005
Molecular FormulaC44H54N2O6
Molecular Weight706.92 g/mol
Exact Mass706.40
IUPAC Name[(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-prop-2-ynoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] 4-(2-methoxyphenyl)piperazine-1-carboxylate
SMILESC#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)N6CCN(c7ccccc7OC)CC6)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C44H54N2O6/c1-9-26-51-38(48)41(4)17-16-40(3)18-20-43(6)35-15-14-30-29(2)37(33(47)27-31(30)42(35,5)19-21-44(43,7)36(40)28-41)52-39(49)46-24-22-45(23-25-46)32-12-10-11-13-34(32)50-8/h1,10-15,27,36H,16-26,28H2,2-8H3/t36-,40-,41-,42+,43-,44+/m1/s1
InChIKeyYOZZDAVFZAIGGI-DBNCYVEASA-N
XLogP8.20
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.92
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-prop-2-ynoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] 4-(2-methoxyphenyl)piperazine-1-carboxylate with MolForge

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Related Compounds

3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride
CID 45262366
3-[4-(2-Methoxyphenyl)piperazin-1-yl]propyl adamantane-1-carboxylate;dihydrochloride
CID 45262372
2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl adamantane-1-carboxylate;dihydrochloride
CID 45262390
2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride
CID 45265294
[(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-prop-2-ynoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] 4-(3-methoxyphenyl)piperazine-1-carboxylate
CID 171344570
[(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-prop-2-ynoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] 4-phenylpiperazine-1-carboxylate
CID 171345059
Adamantane-1-carboxylic acid 3-[4-(2-methoxy-phenyl)-piperazin-1-yl]-propyl ester; Dihydrochloride
CID 10621636
[(4aS,6aS,6bR,12aS,14bR)-12-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 15954948
(3-Methyl-adamantan-1-yl)-acetic acid 3-[4-(2-methoxy-phenyl)-piperazin-1-yl]-propyl ester; Dihydrochloride
CID 10551106
2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate
CID 10836202
Adamantane-1-carboxylic acid 2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-ethyl ester; Dihydrochloride
CID 11795179
3-[4-(2-Methoxyphenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)-1H-isochromen-1-one
CID 4057650

Frequently Asked Questions

What is the IUPAC name of [(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-prop-2-ynoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] 4-(2-methoxyphenyl)piperazine-1-carboxylate?
The IUPAC name of [(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-prop-2-ynoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] 4-(2-methoxyphenyl)piperazine-1-carboxylate (CID 171352005) is [(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-prop-2-ynoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] 4-(2-methoxyphenyl)piperazine-1-carboxylate.
What is the SMILES notation for [(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-prop-2-ynoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] 4-(2-methoxyphenyl)piperazine-1-carboxylate?
The canonical SMILES for [(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-prop-2-ynoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] 4-(2-methoxyphenyl)piperazine-1-carboxylate is C#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)N6CCN(c7ccccc7OC)CC6)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1.
What is the InChIKey of [(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-prop-2-ynoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] 4-(2-methoxyphenyl)piperazine-1-carboxylate?
The InChIKey is YOZZDAVFZAIGGI-DBNCYVEASA-N. The full InChI is InChI=1S/C44H54N2O6/c1-9-26-51-38(48)41(4)17-16-40(3)18-20-43(6)35-15-14-30-29(2)37(33(47)27-31(30)42(35,5)19-21-44(43,7)36(40)28-41)52-39(49)46-24-22-45(23-25-46)32-12-10-11-13-34(32)50-8/h1,10-15,27,36H,16-26,28H2,2-8H3/t36-,40-,41-,42+,43-,44+/m1/s1.
What are the key properties of [(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-prop-2-ynoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] 4-(2-methoxyphenyl)piperazine-1-carboxylate?
[(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-prop-2-ynoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] 4-(2-methoxyphenyl)piperazine-1-carboxylate has a molecular weight of 706.92 g/mol, XLogP of 8.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-prop-2-ynoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] 4-(2-methoxyphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 171352005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).