5-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;methyl 1-[[5-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]pyrrolidine-3-carboxylate;methyl pyrrolidine-3-carboxylate

C54H74N2O7 — CID 158459073

IUPAC5-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;methyl 1-[[5-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]pyrrolidine-3-carboxylate;methyl pyrrolidine-3-carboxylate
SMILESCC(C)(C)C1CCC(Oc2cccc3cc(C=O)ccc23)CC1.COC(=O)C1CCN(Cc2ccc3c(OC4CCC(C(C)(C)C)CC4)cccc3c2)C1.COC(=O)C1CCNC1
InChIInChI=1S/C27H37NO3.C21H26O2.C6H11NO2/c1-27(2,3)22-9-11-23(12-10-22)31-25-7-5-6-20-16-19(8-13-24(20)25)17-28-15-14-21(18-28)26(29)30-4;1-21(2,3)17-8-10-18(11-9-17)23-20-6-4-5-16-13-15(14-22)7-12-19(16)20;1-9-6(8)5-2-3-7-4-5/h5-8,13,16,21-23H,9-12,14-15,17-18H2,1-4H3;4-7,12-14,17-18H,8-11H2,1-3H3;5,7H,2-4H2,1H3
InChIKeyHEYBTIKXRNJTMI-UHFFFAOYSA-N
MW863.19 g/mol
LogP11.22
Rot. Bonds9

About 5-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;methyl 1-[[5-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]pyrrolidine-3-carboxylate;methyl pyrrolidine-3-carboxylate

5-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;methyl 1-[[5-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]pyrrolidine-3-carboxylate;methyl pyrrolidine-3-carboxylate (PubChem CID 158459073) has the molecular formula C54H74N2O7 and a molecular weight of 863.19 g/mol. Its IUPAC name is 5-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;methyl 1-[[5-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]pyrrolidine-3-carboxylate;methyl pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name5-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;methyl 1-[[5-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]pyrrolidine-3-carboxylate;methyl pyrrolidine-3-carboxylate
PubChem CID158459073
Molecular FormulaC54H74N2O7
Molecular Weight863.19 g/mol
Exact Mass862.55
IUPAC Name5-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;methyl 1-[[5-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]pyrrolidine-3-carboxylate;methyl pyrrolidine-3-carboxylate
SMILESCC(C)(C)C1CCC(Oc2cccc3cc(C=O)ccc23)CC1.COC(=O)C1CCN(Cc2ccc3c(OC4CCC(C(C)(C)C)CC4)cccc3c2)C1.COC(=O)C1CCNC1
InChIInChI=1S/C27H37NO3.C21H26O2.C6H11NO2/c1-27(2,3)22-9-11-23(12-10-22)31-25-7-5-6-20-16-19(8-13-24(20)25)17-28-15-14-21(18-28)26(29)30-4;1-21(2,3)17-8-10-18(11-9-17)23-20-6-4-5-16-13-15(14-22)7-12-19(16)20;1-9-6(8)5-2-3-7-4-5/h5-8,13,16,21-23H,9-12,14-15,17-18H2,1-4H3;4-7,12-14,17-18H,8-11H2,1-3H3;5,7H,2-4H2,1H3
InChIKeyHEYBTIKXRNJTMI-UHFFFAOYSA-N
XLogP11.22
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.19
LogP ≤ 511.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-8a-[[2-(benzylamino)-2-oxoethyl]-(furan-3-ylmethyl)carbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate
CID 145973342
[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[[2-(benzylamino)-2-oxoethyl]-(furan-3-ylmethyl)carbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 145975257
[(4bS,8R,8aR)-8-(benzamidomethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] benzoate
CID 145988667
[(4R,4aR,5R,11bS)-4-(benzylcarbamoyl)-4,11b-dimethyl-1,2,3,4a,5,6-hexahydronaphtho[2,1-f][1]benzofuran-5-yl] acetate
CID 145970487
[2-(6-Methoxynaphthalene-2-carbonyl)-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate
CID 69441260
[8-(6-Methoxynaphthalene-2-carbonyl)-2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate
CID 69563016
methyl 5-[(2R,4S)-2-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate
CID 71730342
methyl 5-[(2S,4R)-2-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate
CID 71730477
methyl 4-[(2S,4S)-2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
CID 71730604
methyl 4-[(2S,4S)-2-[3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]-3-methylbenzoate
CID 71730605
methyl 5-[2-[2-[1-(4-fluoronaphthalen-1-yl)ethylamino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate
CID 78161774
methyl 4-[2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
CID 78161901

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;methyl 1-[[5-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]pyrrolidine-3-carboxylate;methyl pyrrolidine-3-carboxylate?
The IUPAC name of 5-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;methyl 1-[[5-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]pyrrolidine-3-carboxylate;methyl pyrrolidine-3-carboxylate (CID 158459073) is 5-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;methyl 1-[[5-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]pyrrolidine-3-carboxylate;methyl pyrrolidine-3-carboxylate.
What is the SMILES notation for 5-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;methyl 1-[[5-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]pyrrolidine-3-carboxylate;methyl pyrrolidine-3-carboxylate?
The canonical SMILES for 5-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;methyl 1-[[5-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]pyrrolidine-3-carboxylate;methyl pyrrolidine-3-carboxylate is CC(C)(C)C1CCC(Oc2cccc3cc(C=O)ccc23)CC1.COC(=O)C1CCN(Cc2ccc3c(OC4CCC(C(C)(C)C)CC4)cccc3c2)C1.COC(=O)C1CCNC1.
What is the InChIKey of 5-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;methyl 1-[[5-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]pyrrolidine-3-carboxylate;methyl pyrrolidine-3-carboxylate?
The InChIKey is HEYBTIKXRNJTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO3.C21H26O2.C6H11NO2/c1-27(2,3)22-9-11-23(12-10-22)31-25-7-5-6-20-16-19(8-13-24(20)25)17-28-15-14-21(18-28)26(29)30-4;1-21(2,3)17-8-10-18(11-9-17)23-20-6-4-5-16-13-15(14-22)7-12-19(16)20;1-9-6(8)5-2-3-7-4-5/h5-8,13,16,21-23H,9-12,14-15,17-18H2,1-4H3;4-7,12-14,17-18H,8-11H2,1-3H3;5,7H,2-4H2,1H3.
What are the key properties of 5-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;methyl 1-[[5-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]pyrrolidine-3-carboxylate;methyl pyrrolidine-3-carboxylate?
5-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;methyl 1-[[5-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]pyrrolidine-3-carboxylate;methyl pyrrolidine-3-carboxylate has a molecular weight of 863.19 g/mol, XLogP of 11.22, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;methyl 1-[[5-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]pyrrolidine-3-carboxylate;methyl pyrrolidine-3-carboxylate is sourced from PubChem (CID 158459073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).