N'-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N,N'-dimethyloxamide

C39H55N3O4 — CID 170730004

IUPACN'-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N,N'-dimethyloxamide
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)C3C[C@](C)(N(C)C(=O)C(=O)N(C)[C@H]4CN5CCC4CC5)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C39H55N3O4/c1-24-26-9-10-30-37(4,27(26)21-29(43)32(24)44)16-18-39(6)31-22-36(3,15-13-35(31,2)14-17-38(30,39)5)41(8)34(46)33(45)40(7)28-23-42-19-11-25(28)12-20-42/h9-10,21,25,28,31,44H,11-20,22-23H2,1-8H3/t28-,31?,35+,36+,37-,38+,39-/m0/s1
InChIKeyWKOGGJVUNVNNBQ-BJPMOMENSA-N
MW629.89 g/mol
LogP6.38
Rot. Bonds2

About N'-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N,N'-dimethyloxamide

N'-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N,N'-dimethyloxamide (PubChem CID 170730004) has the molecular formula C39H55N3O4 and a molecular weight of 629.89 g/mol. Its IUPAC name is N'-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N,N'-dimethyloxamide.

Molecular Properties

Compound NameN'-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N,N'-dimethyloxamide
PubChem CID170730004
Molecular FormulaC39H55N3O4
Molecular Weight629.89 g/mol
Exact Mass629.42
IUPAC NameN'-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N,N'-dimethyloxamide
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)C3C[C@](C)(N(C)C(=O)C(=O)N(C)[C@H]4CN5CCC4CC5)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C39H55N3O4/c1-24-26-9-10-30-37(4,27(26)21-29(43)32(24)44)16-18-39(6)31-22-36(3,15-13-35(31,2)14-17-38(30,39)5)41(8)34(46)33(45)40(7)28-23-42-19-11-25(28)12-20-42/h9-10,21,25,28,31,44H,11-20,22-23H2,1-8H3/t28-,31?,35+,36+,37-,38+,39-/m0/s1
InChIKeyWKOGGJVUNVNNBQ-BJPMOMENSA-N
XLogP6.38
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.89
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N'-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N,N'-dimethyloxamide with MolForge

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Related Compounds

N-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-methyl-2-oxoacetamide
CID 170730083
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N,N,2,4a,6a,6a,9,14a-octamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 25197172
[(2R,4aR,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl carbamate
CID 118570856
methyl (2R,4aR,6aS,6aS,14aR,14bS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 163073282
N-[[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl]-N-methylacetamide
CID 129067587
(6aS,6bS,8aR,11R,12aR,14aR)-3-hydroxy-11-(hydroxymethyl)-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one
CID 132989081
(3R)-N-[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-3-hydroxypyrrolidine-1-carboxamide
CID 155427292
(6aS)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,10,11,12,12a,13,14-octahydro-7H-picen-2-one;ethane
CID 145300916
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid;(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N,N,2,4a,6a,6a,9,14a-octamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide;N-methylmethanamine;hydrochloride
CID 158354174
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-propan-2-yl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 25197171
(2R,4aS,6aR,6aS,14aS,14bR)-N-(1,3-dihydroxypropan-2-yl)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 129067122
prop-2-ynyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 162665206

Frequently Asked Questions

What is the IUPAC name of N'-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N,N'-dimethyloxamide?
The IUPAC name of N'-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N,N'-dimethyloxamide (CID 170730004) is N'-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N,N'-dimethyloxamide.
What is the SMILES notation for N'-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N,N'-dimethyloxamide?
The canonical SMILES for N'-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N,N'-dimethyloxamide is CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)C3C[C@](C)(N(C)C(=O)C(=O)N(C)[C@H]4CN5CCC4CC5)CC[C@]3(C)CC[C@]12C.
What is the InChIKey of N'-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N,N'-dimethyloxamide?
The InChIKey is WKOGGJVUNVNNBQ-BJPMOMENSA-N. The full InChI is InChI=1S/C39H55N3O4/c1-24-26-9-10-30-37(4,27(26)21-29(43)32(24)44)16-18-39(6)31-22-36(3,15-13-35(31,2)14-17-38(30,39)5)41(8)34(46)33(45)40(7)28-23-42-19-11-25(28)12-20-42/h9-10,21,25,28,31,44H,11-20,22-23H2,1-8H3/t28-,31?,35+,36+,37-,38+,39-/m0/s1.
What are the key properties of N'-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N,N'-dimethyloxamide?
N'-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N,N'-dimethyloxamide has a molecular weight of 629.89 g/mol, XLogP of 6.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N,N'-dimethyloxamide is sourced from PubChem (CID 170730004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).