[4,4-dimethyl-7-(5-phenylpentan-2-yl)-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl] 4-morpholin-4-ylbutanoate;hydrochloride

C33H44ClNO4 — CID 21409756

IUPAC[4,4-dimethyl-7-(5-phenylpentan-2-yl)-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl] 4-morpholin-4-ylbutanoate;hydrochloride
SMILESCC(CCCc1ccccc1)c1cc(OC(=O)CCCN2CCOCC2)c2c(c1)OC(C)(C)C1=C2CCC1.Cl
InChIInChI=1S/C33H43NO4.ClH/c1-24(10-7-13-25-11-5-4-6-12-25)26-22-29(37-31(35)16-9-17-34-18-20-36-21-19-34)32-27-14-8-15-28(27)33(2,3)38-30(32)23-26;/h4-6,11-12,22-24H,7-10,13-21H2,1-3H3;1H
InChIKeyFLGJWWFVPYWWIU-UHFFFAOYSA-N
MW554.17 g/mol
LogP7.36
Rot. Bonds10

About [4,4-dimethyl-7-(5-phenylpentan-2-yl)-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl] 4-morpholin-4-ylbutanoate;hydrochloride

[4,4-dimethyl-7-(5-phenylpentan-2-yl)-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl] 4-morpholin-4-ylbutanoate;hydrochloride (PubChem CID 21409756) has the molecular formula C33H44ClNO4 and a molecular weight of 554.17 g/mol. Its IUPAC name is [4,4-dimethyl-7-(5-phenylpentan-2-yl)-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl] 4-morpholin-4-ylbutanoate;hydrochloride.

Molecular Properties

Compound Name[4,4-dimethyl-7-(5-phenylpentan-2-yl)-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl] 4-morpholin-4-ylbutanoate;hydrochloride
PubChem CID21409756
Molecular FormulaC33H44ClNO4
Molecular Weight554.17 g/mol
Exact Mass553.30
IUPAC Name[4,4-dimethyl-7-(5-phenylpentan-2-yl)-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl] 4-morpholin-4-ylbutanoate;hydrochloride
SMILESCC(CCCc1ccccc1)c1cc(OC(=O)CCCN2CCOCC2)c2c(c1)OC(C)(C)C1=C2CCC1.Cl
InChIInChI=1S/C33H43NO4.ClH/c1-24(10-7-13-25-11-5-4-6-12-25)26-22-29(37-31(35)16-9-17-34-18-20-36-21-19-34)32-27-14-8-15-28(27)33(2,3)38-30(32)23-26;/h4-6,11-12,22-24H,7-10,13-21H2,1-3H3;1H
InChIKeyFLGJWWFVPYWWIU-UHFFFAOYSA-N
XLogP7.36
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.17
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4,4-dimethyl-7-(3-methyloctan-2-yl)-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl] 4-pyrrolidin-1-ylbutanoate
CID 21433921
[6-[5-(4-fluorophenyl)pentan-2-yl]-10,10-dimethyl-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3(8),4,6-tetraen-4-yl] 4-morpholin-4-ylbutanoate;hydrochloride
CID 21439282
[2,5,5-trimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate;hydrochloride
CID 21499410
[5,5-dimethyl-8-(3-methyloctan-2-yl)-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate;dihydrochloride
CID 21433905
[8-[5-(4-fluorophenyl)pentyl]-5,5-dimethyl-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate
CID 88767419
(7-hexyl-4,4-dimethyl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-morpholin-4-ylacetate
CID 21433910
[5,5-dimethyl-8-(3-methyloctan-2-yl)-2,3-dihydro-1H-thiopyrano[2,3-c]chromen-10-yl] 4-morpholin-4-ylbutanoate
CID 21433914
[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
[(9R)-6,6,9-trimethyl-3-[(2S)-nonan-2-yl]-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl] 4-(diethylamino)butanoate
CID 76965071
[4-(8-oxo-7-propanoyldecyl)phenyl] 4-morpholin-4-ylbutanoate
CID 23455720
(2R)-5-morpholin-4-yl-2-(2-oxo-2-phenylmethoxyethyl)pentanoic acid
CID 147392952
[9-(methanesulfonamido)-3-(5-phenylpentan-2-yloxy)phenanthridin-1-yl] 4-morpholin-4-ylbutanoate
CID 70485433

Frequently Asked Questions

What is the IUPAC name of [4,4-dimethyl-7-(5-phenylpentan-2-yl)-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl] 4-morpholin-4-ylbutanoate;hydrochloride?
The IUPAC name of [4,4-dimethyl-7-(5-phenylpentan-2-yl)-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl] 4-morpholin-4-ylbutanoate;hydrochloride (CID 21409756) is [4,4-dimethyl-7-(5-phenylpentan-2-yl)-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl] 4-morpholin-4-ylbutanoate;hydrochloride.
What is the SMILES notation for [4,4-dimethyl-7-(5-phenylpentan-2-yl)-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl] 4-morpholin-4-ylbutanoate;hydrochloride?
The canonical SMILES for [4,4-dimethyl-7-(5-phenylpentan-2-yl)-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl] 4-morpholin-4-ylbutanoate;hydrochloride is CC(CCCc1ccccc1)c1cc(OC(=O)CCCN2CCOCC2)c2c(c1)OC(C)(C)C1=C2CCC1.Cl.
What is the InChIKey of [4,4-dimethyl-7-(5-phenylpentan-2-yl)-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl] 4-morpholin-4-ylbutanoate;hydrochloride?
The InChIKey is FLGJWWFVPYWWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43NO4.ClH/c1-24(10-7-13-25-11-5-4-6-12-25)26-22-29(37-31(35)16-9-17-34-18-20-36-21-19-34)32-27-14-8-15-28(27)33(2,3)38-30(32)23-26;/h4-6,11-12,22-24H,7-10,13-21H2,1-3H3;1H.
What are the key properties of [4,4-dimethyl-7-(5-phenylpentan-2-yl)-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl] 4-morpholin-4-ylbutanoate;hydrochloride?
[4,4-dimethyl-7-(5-phenylpentan-2-yl)-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl] 4-morpholin-4-ylbutanoate;hydrochloride has a molecular weight of 554.17 g/mol, XLogP of 7.36, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-dimethyl-7-(5-phenylpentan-2-yl)-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl] 4-morpholin-4-ylbutanoate;hydrochloride is sourced from PubChem (CID 21409756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).