ethyl 1-[4-[(1S,3S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]cyclohexa-1,5-diene-1-carbonyl]piperidine-4-carboxylate

C33H42N2O3 — CID 71016082

IUPACethyl 1-[4-[(1S,3S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]cyclohexa-1,5-diene-1-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2=CCC([C@H]3CCC[C@H](NC(C)c4cccc5ccccc45)C3)C=C2)CC1
InChIInChI=1S/C33H42N2O3/c1-3-38-33(37)27-18-20-35(21-19-27)32(36)26-16-14-24(15-17-26)28-10-6-11-29(22-28)34-23(2)30-13-7-9-25-8-4-5-12-31(25)30/h4-5,7-9,12-14,16-17,23-24,27-29,34H,3,6,10-11,15,18-22H2,1-2H3/t23?,24?,28-,29-/m0/s1
InChIKeyVZSCQVFAONEAEB-SOVOJBPTSA-N
MW514.71 g/mol
LogP6.35
Rot. Bonds7

About ethyl 1-[4-[(1S,3S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]cyclohexa-1,5-diene-1-carbonyl]piperidine-4-carboxylate

ethyl 1-[4-[(1S,3S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]cyclohexa-1,5-diene-1-carbonyl]piperidine-4-carboxylate (PubChem CID 71016082) has the molecular formula C33H42N2O3 and a molecular weight of 514.71 g/mol. Its IUPAC name is ethyl 1-[4-[(1S,3S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]cyclohexa-1,5-diene-1-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(1S,3S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]cyclohexa-1,5-diene-1-carbonyl]piperidine-4-carboxylate
PubChem CID71016082
Molecular FormulaC33H42N2O3
Molecular Weight514.71 g/mol
Exact Mass514.32
IUPAC Nameethyl 1-[4-[(1S,3S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]cyclohexa-1,5-diene-1-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2=CCC([C@H]3CCC[C@H](NC(C)c4cccc5ccccc45)C3)C=C2)CC1
InChIInChI=1S/C33H42N2O3/c1-3-38-33(37)27-18-20-35(21-19-27)32(36)26-16-14-24(15-17-26)28-10-6-11-29(22-28)34-23(2)30-13-7-9-25-8-4-5-12-31(25)30/h4-5,7-9,12-14,16-17,23-24,27-29,34H,3,6,10-11,15,18-22H2,1-2H3/t23?,24?,28-,29-/m0/s1
InChIKeyVZSCQVFAONEAEB-SOVOJBPTSA-N
XLogP6.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 1-[4-[(1S,3S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]cyclohexa-1,5-diene-1-carbonyl]piperidine-4-carboxylate with MolForge

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Related Compounds

1-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-dien-1-yl]ethanone
CID 70827459
2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-[(1S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]cyclohexa-1,5-diene-1-carboxylate
CID 71016193
(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-[(1S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-diene-1-carbonyl]amino]-4-oxobutanoic acid
CID 71016069
[4-[(1R,3S)-3-[[(1R)-1-(3-ethoxyphenyl)ethyl]amino]cyclopentyl]cyclohexa-1,5-dien-1-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 163961669
3-[(1S,3R)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-diene-1-carboxylic acid
CID 70827421
ethyl 1-[[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]phenyl]methyl]piperidine-3-carboxylate
CID 68780961
ethyl 4-[1-(2-hydroxyphenyl)ethylamino]cyclohexane-1-carboxylate
CID 60932980
ethyl 2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]sulfanylacetate
CID 67296479
(4-methylpiperazin-1-yl)-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclobutyl]methanone
CID 59617429
ethyl 3-[3-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]propanoate
CID 68781120
ethyl 1-[[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]amino]cyclopropane-1-carboxylate
CID 59617388
ethyl 2-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]acetate
CID 150085574

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(1S,3S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]cyclohexa-1,5-diene-1-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[(1S,3S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]cyclohexa-1,5-diene-1-carbonyl]piperidine-4-carboxylate (CID 71016082) is ethyl 1-[4-[(1S,3S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]cyclohexa-1,5-diene-1-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(1S,3S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]cyclohexa-1,5-diene-1-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[(1S,3S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]cyclohexa-1,5-diene-1-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C2=CCC([C@H]3CCC[C@H](NC(C)c4cccc5ccccc45)C3)C=C2)CC1.
What is the InChIKey of ethyl 1-[4-[(1S,3S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]cyclohexa-1,5-diene-1-carbonyl]piperidine-4-carboxylate?
The InChIKey is VZSCQVFAONEAEB-SOVOJBPTSA-N. The full InChI is InChI=1S/C33H42N2O3/c1-3-38-33(37)27-18-20-35(21-19-27)32(36)26-16-14-24(15-17-26)28-10-6-11-29(22-28)34-23(2)30-13-7-9-25-8-4-5-12-31(25)30/h4-5,7-9,12-14,16-17,23-24,27-29,34H,3,6,10-11,15,18-22H2,1-2H3/t23?,24?,28-,29-/m0/s1.
What are the key properties of ethyl 1-[4-[(1S,3S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]cyclohexa-1,5-diene-1-carbonyl]piperidine-4-carboxylate?
ethyl 1-[4-[(1S,3S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]cyclohexa-1,5-diene-1-carbonyl]piperidine-4-carboxylate has a molecular weight of 514.71 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(1S,3S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]cyclohexa-1,5-diene-1-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 71016082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).