3-[(1R)-1-[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]-2,4,4-trimethylcyclohexyl]-N-phenylpropanamide

C41H58N2O3 — CID 130426511

IUPAC3-[(1R)-1-[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]-2,4,4-trimethylcyclohexyl]-N-phenylpropanamide
SMILESCC(=O)/C=C1/[C@@]2(C)C=C(C#N)C(=O)C(C)(C)[C@@H]2CC[C@@]1(C)C(C)(C)CC[C@@]1(CCC(=O)Nc2ccccc2)CCC(C)(C)CC1C
InChIInChI=1S/C41H58N2O3/c1-28-25-36(3,4)20-22-41(28,19-17-34(45)43-31-14-12-11-13-15-31)23-21-37(5,6)40(10)18-16-32-38(7,8)35(46)30(27-42)26-39(32,9)33(40)24-29(2)44/h11-15,24,26,28,32H,16-23,25H2,1-10H3,(H,43,45)/b33-24-/t28?,32-,39-,40+,41+/m0/s1
InChIKeyYERCNNILWGVLAD-HPCSBDLQSA-N
MW626.93 g/mol
LogP10.04
Rot. Bonds9

About 3-[(1R)-1-[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]-2,4,4-trimethylcyclohexyl]-N-phenylpropanamide

3-[(1R)-1-[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]-2,4,4-trimethylcyclohexyl]-N-phenylpropanamide (PubChem CID 130426511) has the molecular formula C41H58N2O3 and a molecular weight of 626.93 g/mol. Its IUPAC name is 3-[(1R)-1-[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]-2,4,4-trimethylcyclohexyl]-N-phenylpropanamide.

Molecular Properties

Compound Name3-[(1R)-1-[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]-2,4,4-trimethylcyclohexyl]-N-phenylpropanamide
PubChem CID130426511
Molecular FormulaC41H58N2O3
Molecular Weight626.93 g/mol
Exact Mass626.44
IUPAC Name3-[(1R)-1-[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]-2,4,4-trimethylcyclohexyl]-N-phenylpropanamide
SMILESCC(=O)/C=C1/[C@@]2(C)C=C(C#N)C(=O)C(C)(C)[C@@H]2CC[C@@]1(C)C(C)(C)CC[C@@]1(CCC(=O)Nc2ccccc2)CCC(C)(C)CC1C
InChIInChI=1S/C41H58N2O3/c1-28-25-36(3,4)20-22-41(28,19-17-34(45)43-31-14-12-11-13-15-31)23-21-37(5,6)40(10)18-16-32-38(7,8)35(46)30(27-42)26-39(32,9)33(40)24-29(2)44/h11-15,24,26,28,32H,16-23,25H2,1-10H3,(H,43,45)/b33-24-/t28?,32-,39-,40+,41+/m0/s1
InChIKeyYERCNNILWGVLAD-HPCSBDLQSA-N
XLogP10.04
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.93
LogP ≤ 510.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(1R)-1-[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]-2,4,4-trimethylcyclohexyl]-N-phenylpropanamide 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
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
methyl (E,4S)-4-[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]-4,7,7-trimethyldec-2-enoate
CID 126683459
(1Z)-1-[(4aS,6S,8aR)-6-[4-[(1R)-1-(2-hydroxyethyl)-2,4,4-trimethylcyclohexyl]-2-methylbutan-2-yl]-4a,6,9,9-tetramethyl-4,7,8,8a-tetrahydrobenzo[f][1,2]benzoxazol-5-ylidene]propan-2-one
CID 130426518
[(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
[(1S)-1-[2-[(1R,4bS,8aR,10aS)-6-cyano-1,4b,8,8,10a-pentamethyl-3,7-dioxo-2,8a,9,10-tetrahydrophenanthren-1-yl]ethyl]-2,4,4-trimethylcyclohexyl]methyl N-ethylcarbamate
CID 126683477
(1S)-1-[3-[(1aR,3aR,6S,7E,7aS,7bR)-1a-cyano-3,3,6,7a-tetramethyl-2-oxo-7-(2-oxopropylidene)-3a,4,5,7b-tetrahydronaphtho[1,2-b]oxiren-6-yl]-3-methylbutyl]-2,4,4-trimethyl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
CID 118102601
N-[(4aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-2-phenylacetamide
CID 154268809
2-[(4aR,6aR,6bS,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]acetic acid
CID 58456495
2-[(4aR,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]acetic acid
CID 67433918
(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
(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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[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]-2,4,4-trimethylcyclohexyl]-N-phenylpropanamide?
The IUPAC name of 3-[(1R)-1-[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]-2,4,4-trimethylcyclohexyl]-N-phenylpropanamide (CID 130426511) is 3-[(1R)-1-[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]-2,4,4-trimethylcyclohexyl]-N-phenylpropanamide.
What is the SMILES notation for 3-[(1R)-1-[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]-2,4,4-trimethylcyclohexyl]-N-phenylpropanamide?
The canonical SMILES for 3-[(1R)-1-[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]-2,4,4-trimethylcyclohexyl]-N-phenylpropanamide is CC(=O)/C=C1/[C@@]2(C)C=C(C#N)C(=O)C(C)(C)[C@@H]2CC[C@@]1(C)C(C)(C)CC[C@@]1(CCC(=O)Nc2ccccc2)CCC(C)(C)CC1C.
What is the InChIKey of 3-[(1R)-1-[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]-2,4,4-trimethylcyclohexyl]-N-phenylpropanamide?
The InChIKey is YERCNNILWGVLAD-HPCSBDLQSA-N. The full InChI is InChI=1S/C41H58N2O3/c1-28-25-36(3,4)20-22-41(28,19-17-34(45)43-31-14-12-11-13-15-31)23-21-37(5,6)40(10)18-16-32-38(7,8)35(46)30(27-42)26-39(32,9)33(40)24-29(2)44/h11-15,24,26,28,32H,16-23,25H2,1-10H3,(H,43,45)/b33-24-/t28?,32-,39-,40+,41+/m0/s1.
What are the key properties of 3-[(1R)-1-[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]-2,4,4-trimethylcyclohexyl]-N-phenylpropanamide?
3-[(1R)-1-[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]-2,4,4-trimethylcyclohexyl]-N-phenylpropanamide has a molecular weight of 626.93 g/mol, XLogP of 10.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[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]-2,4,4-trimethylcyclohexyl]-N-phenylpropanamide is sourced from PubChem (CID 130426511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).