[(2S)-2-[3-[(1Z,2S,4aR,8aS)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropylidene)-4,4a-dihydro-3H-naphthalen-2-yl]-3-methylbutyl]-2,5,5-trimethyloctyl] morpholine-4-carboxylate

C39H62N2O5 — CID 130426667

IUPAC[(2S)-2-[3-[(1Z,2S,4aR,8aS)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropylidene)-4,4a-dihydro-3H-naphthalen-2-yl]-3-methylbutyl]-2,5,5-trimethyloctyl] morpholine-4-carboxylate
SMILESCCCC(C)(C)CC[C@@](C)(CCC(C)(C)[C@]1(C)CC[C@H]2C(C)(C)C(=O)C(C#N)=C[C@]2(C)/C1=C/C(C)=O)COC(=O)N1CCOCC1
InChIInChI=1S/C39H62N2O5/c1-12-14-34(3,4)16-18-37(9,27-46-33(44)41-20-22-45-23-21-41)19-17-35(5,6)39(11)15-13-30-36(7,8)32(43)29(26-40)25-38(30,10)31(39)24-28(2)42/h24-25,30H,12-23,27H2,1-11H3/b31-24-/t30-,37-,38-,39+/m0/s1
InChIKeyCCAGLSRYMDLTHD-ZVSVNHKOSA-N
MW638.93 g/mol
LogP8.87
Rot. Bonds12

About [(2S)-2-[3-[(1Z,2S,4aR,8aS)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropylidene)-4,4a-dihydro-3H-naphthalen-2-yl]-3-methylbutyl]-2,5,5-trimethyloctyl] morpholine-4-carboxylate

[(2S)-2-[3-[(1Z,2S,4aR,8aS)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropylidene)-4,4a-dihydro-3H-naphthalen-2-yl]-3-methylbutyl]-2,5,5-trimethyloctyl] morpholine-4-carboxylate (PubChem CID 130426667) has the molecular formula C39H62N2O5 and a molecular weight of 638.93 g/mol. Its IUPAC name is [(2S)-2-[3-[(1Z,2S,4aR,8aS)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropylidene)-4,4a-dihydro-3H-naphthalen-2-yl]-3-methylbutyl]-2,5,5-trimethyloctyl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[(2S)-2-[3-[(1Z,2S,4aR,8aS)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropylidene)-4,4a-dihydro-3H-naphthalen-2-yl]-3-methylbutyl]-2,5,5-trimethyloctyl] morpholine-4-carboxylate
PubChem CID130426667
Molecular FormulaC39H62N2O5
Molecular Weight638.93 g/mol
Exact Mass638.47
IUPAC Name[(2S)-2-[3-[(1Z,2S,4aR,8aS)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropylidene)-4,4a-dihydro-3H-naphthalen-2-yl]-3-methylbutyl]-2,5,5-trimethyloctyl] morpholine-4-carboxylate
SMILESCCCC(C)(C)CC[C@@](C)(CCC(C)(C)[C@]1(C)CC[C@H]2C(C)(C)C(=O)C(C#N)=C[C@]2(C)/C1=C/C(C)=O)COC(=O)N1CCOCC1
InChIInChI=1S/C39H62N2O5/c1-12-14-34(3,4)16-18-37(9,27-46-33(44)41-20-22-45-23-21-41)19-17-35(5,6)39(11)15-13-30-36(7,8)32(43)29(26-40)25-38(30,10)31(39)24-28(2)42/h24-25,30H,12-23,27H2,1-11H3/b31-24-/t30-,37-,38-,39+/m0/s1
InChIKeyCCAGLSRYMDLTHD-ZVSVNHKOSA-N
XLogP8.87
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.93
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S)-2-[3-[(1Z,2S,4aR,8aS)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropylidene)-4,4a-dihydro-3H-naphthalen-2-yl]-3-methylbutyl]-2,5,5-trimethyloctyl] morpholine-4-carboxylate with MolForge

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Related Compounds

(4aR,7S,8Z,8aS)-7-[4-[1-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]-4,4-dimethylcyclohexyl]-2-methylbutan-2-yl]-4,4,7,8a-tetramethyl-3-oxo-8-(2-oxopropylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile
CID 130370572
(4aS,8R,8aS,10aR)-1,1,4a,8,8a-pentamethyl-2,6-dioxo-8-[(3S)-3,6,6-trimethyl-3-(1,3,4-oxadiazol-2-yl)nonyl]-7,9,10,10a-tetrahydrophenanthrene-3-carbonitrile
CID 118121569
N-[(5S)-2-[(1R,2R,4aR,8aR)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropyl)-1,3,4,4a-tetrahydronaphthalen-2-yl]-2,5,8,8-tetramethylundecan-5-yl]methanesulfonamide
CID 118296864
methyl (1S)-1-[3-[(1Z,2S,4aS,8aR)-7-cyano-2,8a-dimethyl-6-oxo-1-(2-oxopropylidene)-3,4,4a,5-tetrahydronaphthalen-2-yl]-3-methylbutyl]-2,4,4-trimethylcyclohexane-1-carboxylate
CID 118963482
(4aS,8R,8aS,10aR)-8-[(3S)-3-(2-methoxyethyl)-3,6,6-trimethyloctyl]-1,1,4a,7,8,8a-hexamethyl-2,6-dioxo-7,9,10,10a-tetrahydrophenanthrene-3-carbonitrile
CID 126683438
(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)methyl acetate
CID 144586899
(4aS,7R,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-7-propyl-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
CID 71215573
(8Z)-7-[4-(3,3-dimethylbutyl)-1,4-dimethylcyclohexyl]-4,4,7,8a-tetramethyl-3-oxo-8-(2-oxoethylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile;N-fluoroformamide
CID 178062986
(4aR,8aR)-5,5,8a-trimethyl-1,6-dioxo-2-propan-2-yl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile
CID 135187804
(4aS,7R,10aR)-7-ethyl-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
CID 70672785
ethyl 1,4-oxazepane-4-carboxylate
CID 62066456
ethyl 11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 74982043

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[3-[(1Z,2S,4aR,8aS)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropylidene)-4,4a-dihydro-3H-naphthalen-2-yl]-3-methylbutyl]-2,5,5-trimethyloctyl] morpholine-4-carboxylate?
The IUPAC name of [(2S)-2-[3-[(1Z,2S,4aR,8aS)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropylidene)-4,4a-dihydro-3H-naphthalen-2-yl]-3-methylbutyl]-2,5,5-trimethyloctyl] morpholine-4-carboxylate (CID 130426667) is [(2S)-2-[3-[(1Z,2S,4aR,8aS)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropylidene)-4,4a-dihydro-3H-naphthalen-2-yl]-3-methylbutyl]-2,5,5-trimethyloctyl] morpholine-4-carboxylate.
What is the SMILES notation for [(2S)-2-[3-[(1Z,2S,4aR,8aS)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropylidene)-4,4a-dihydro-3H-naphthalen-2-yl]-3-methylbutyl]-2,5,5-trimethyloctyl] morpholine-4-carboxylate?
The canonical SMILES for [(2S)-2-[3-[(1Z,2S,4aR,8aS)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropylidene)-4,4a-dihydro-3H-naphthalen-2-yl]-3-methylbutyl]-2,5,5-trimethyloctyl] morpholine-4-carboxylate is CCCC(C)(C)CC[C@@](C)(CCC(C)(C)[C@]1(C)CC[C@H]2C(C)(C)C(=O)C(C#N)=C[C@]2(C)/C1=C/C(C)=O)COC(=O)N1CCOCC1.
What is the InChIKey of [(2S)-2-[3-[(1Z,2S,4aR,8aS)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropylidene)-4,4a-dihydro-3H-naphthalen-2-yl]-3-methylbutyl]-2,5,5-trimethyloctyl] morpholine-4-carboxylate?
The InChIKey is CCAGLSRYMDLTHD-ZVSVNHKOSA-N. The full InChI is InChI=1S/C39H62N2O5/c1-12-14-34(3,4)16-18-37(9,27-46-33(44)41-20-22-45-23-21-41)19-17-35(5,6)39(11)15-13-30-36(7,8)32(43)29(26-40)25-38(30,10)31(39)24-28(2)42/h24-25,30H,12-23,27H2,1-11H3/b31-24-/t30-,37-,38-,39+/m0/s1.
What are the key properties of [(2S)-2-[3-[(1Z,2S,4aR,8aS)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropylidene)-4,4a-dihydro-3H-naphthalen-2-yl]-3-methylbutyl]-2,5,5-trimethyloctyl] morpholine-4-carboxylate?
[(2S)-2-[3-[(1Z,2S,4aR,8aS)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropylidene)-4,4a-dihydro-3H-naphthalen-2-yl]-3-methylbutyl]-2,5,5-trimethyloctyl] morpholine-4-carboxylate has a molecular weight of 638.93 g/mol, XLogP of 8.87, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[3-[(1Z,2S,4aR,8aS)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropylidene)-4,4a-dihydro-3H-naphthalen-2-yl]-3-methylbutyl]-2,5,5-trimethyloctyl] morpholine-4-carboxylate is sourced from PubChem (CID 130426667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).