[2-(2-cyclohexylethyl)-5,5-dimethyl-8-pentyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 5-morpholin-4-ylpentanoate

C36H56N2O4 — CID 54035541

IUPAC[2-(2-cyclohexylethyl)-5,5-dimethyl-8-pentyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 5-morpholin-4-ylpentanoate
SMILESCCCCCc1cc(OC(=O)CCCCN2CCOCC2)c2c(c1)OC(C)(C)C1=C2CN(CCC2CCCCC2)CC1
InChIInChI=1S/C36H56N2O4/c1-4-5-7-14-29-25-32(41-34(39)15-10-11-18-37-21-23-40-24-22-37)35-30-27-38(19-16-28-12-8-6-9-13-28)20-17-31(30)36(2,3)42-33(35)26-29/h25-26,28H,4-24,27H2,1-3H3
InChIKeyLIRMILCGURWRDZ-UHFFFAOYSA-N
MW580.85 g/mol
LogP7.43
Rot. Bonds13

About [2-(2-cyclohexylethyl)-5,5-dimethyl-8-pentyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 5-morpholin-4-ylpentanoate

[2-(2-cyclohexylethyl)-5,5-dimethyl-8-pentyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 5-morpholin-4-ylpentanoate (PubChem CID 54035541) has the molecular formula C36H56N2O4 and a molecular weight of 580.85 g/mol. Its IUPAC name is [2-(2-cyclohexylethyl)-5,5-dimethyl-8-pentyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 5-morpholin-4-ylpentanoate.

Molecular Properties

Compound Name[2-(2-cyclohexylethyl)-5,5-dimethyl-8-pentyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 5-morpholin-4-ylpentanoate
PubChem CID54035541
Molecular FormulaC36H56N2O4
Molecular Weight580.85 g/mol
Exact Mass580.42
IUPAC Name[2-(2-cyclohexylethyl)-5,5-dimethyl-8-pentyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 5-morpholin-4-ylpentanoate
SMILESCCCCCc1cc(OC(=O)CCCCN2CCOCC2)c2c(c1)OC(C)(C)C1=C2CN(CCC2CCCCC2)CC1
InChIInChI=1S/C36H56N2O4/c1-4-5-7-14-29-25-32(41-34(39)15-10-11-18-37-21-23-40-24-22-37)35-30-27-38(19-16-28-12-8-6-9-13-28)20-17-31(30)36(2,3)42-33(35)26-29/h25-26,28H,4-24,27H2,1-3H3
InChIKeyLIRMILCGURWRDZ-UHFFFAOYSA-N
XLogP7.43
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.85
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(2-cyclohexylethyl)-5,5-dimethyl-8-pentyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 5-morpholin-4-ylpentanoate with MolForge

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Launch Full Analysis

Related Compounds

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CID 39502
O-1057
CID 9829238
O-1057 free base
CID 9829239
1-Piperidinebutyric acid, 1,3,4,5-tetrahydro-5,5-dimethyl-8-(4-(p-fluorophenyl)-1-methylbutyl)-2-(2-propynyl)-2H-(1)benzopyrano(4,3-c)pyridin-10-yl ester, monohydrochloride
CID 3044919
8-(1,2-Dimethylheptyl)-1,3,4,5-tetrahydro-5,5-dimethyl-2-(2-propyn-1-yl)-2H-(1)benzopyrano(4,3-c)pyridin-10-yl 1-piperidinebutanoate
CID 39503
4-{7-[4-(4-Fluoro-phenyl)-1-methyl-butyl]-5-methoxy-10,10-dimethyl-1,2,4,10-tetrahydro-9-oxa-3-aza-phenanthren-3-yl}-butyric acid
CID 14983500
3-[3-[4-[(3-Methoxyphenyl)methyl]piperidin-1-yl]propoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 78427079
3-[2-[4-[(3-Methoxyphenyl)methyl]piperazin-1-yl]ethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 90357101
Naboctate
CID 52339
Menabitan Hydrochloride
CID 189876
Naboctate hydrochloride
CID 3033579
Menabitan
CID 189877

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyclohexylethyl)-5,5-dimethyl-8-pentyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 5-morpholin-4-ylpentanoate?
The IUPAC name of [2-(2-cyclohexylethyl)-5,5-dimethyl-8-pentyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 5-morpholin-4-ylpentanoate (CID 54035541) is [2-(2-cyclohexylethyl)-5,5-dimethyl-8-pentyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 5-morpholin-4-ylpentanoate.
What is the SMILES notation for [2-(2-cyclohexylethyl)-5,5-dimethyl-8-pentyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 5-morpholin-4-ylpentanoate?
The canonical SMILES for [2-(2-cyclohexylethyl)-5,5-dimethyl-8-pentyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 5-morpholin-4-ylpentanoate is CCCCCc1cc(OC(=O)CCCCN2CCOCC2)c2c(c1)OC(C)(C)C1=C2CN(CCC2CCCCC2)CC1.
What is the InChIKey of [2-(2-cyclohexylethyl)-5,5-dimethyl-8-pentyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 5-morpholin-4-ylpentanoate?
The InChIKey is LIRMILCGURWRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56N2O4/c1-4-5-7-14-29-25-32(41-34(39)15-10-11-18-37-21-23-40-24-22-37)35-30-27-38(19-16-28-12-8-6-9-13-28)20-17-31(30)36(2,3)42-33(35)26-29/h25-26,28H,4-24,27H2,1-3H3.
What are the key properties of [2-(2-cyclohexylethyl)-5,5-dimethyl-8-pentyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 5-morpholin-4-ylpentanoate?
[2-(2-cyclohexylethyl)-5,5-dimethyl-8-pentyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 5-morpholin-4-ylpentanoate has a molecular weight of 580.85 g/mol, XLogP of 7.43, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyclohexylethyl)-5,5-dimethyl-8-pentyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 5-morpholin-4-ylpentanoate is sourced from PubChem (CID 54035541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).