4-hydroxy-6-[5-(4-methylphenyl)pentan-2-yl]-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3,5,7-tetraen-10-one

C26H29NO3 — CID 21429960

IUPAC4-hydroxy-6-[5-(4-methylphenyl)pentan-2-yl]-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3,5,7-tetraen-10-one
SMILESCc1ccc(CCCC(C)c2cc(O)c3c4c(c(=O)oc3c2)N2CCC4CC2)cc1
InChIInChI=1S/C26H29NO3/c1-16-6-8-18(9-7-16)5-3-4-17(2)20-14-21(28)24-22(15-20)30-26(29)25-23(24)19-10-12-27(25)13-11-19/h6-9,14-15,17,19,28H,3-5,10-13H2,1-2H3
InChIKeyGPTFAOSGXXRWDQ-UHFFFAOYSA-N
MW403.52 g/mol
LogP5.63
Rot. Bonds5

About 4-hydroxy-6-[5-(4-methylphenyl)pentan-2-yl]-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3,5,7-tetraen-10-one

4-hydroxy-6-[5-(4-methylphenyl)pentan-2-yl]-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3,5,7-tetraen-10-one (PubChem CID 21429960) has the molecular formula C26H29NO3 and a molecular weight of 403.52 g/mol. Its IUPAC name is 4-hydroxy-6-[5-(4-methylphenyl)pentan-2-yl]-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3,5,7-tetraen-10-one.

Molecular Properties

Compound Name4-hydroxy-6-[5-(4-methylphenyl)pentan-2-yl]-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3,5,7-tetraen-10-one
PubChem CID21429960
Molecular FormulaC26H29NO3
Molecular Weight403.52 g/mol
Exact Mass403.21
IUPAC Name4-hydroxy-6-[5-(4-methylphenyl)pentan-2-yl]-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3,5,7-tetraen-10-one
SMILESCc1ccc(CCCC(C)c2cc(O)c3c4c(c(=O)oc3c2)N2CCC4CC2)cc1
InChIInChI=1S/C26H29NO3/c1-16-6-8-18(9-7-16)5-3-4-17(2)20-14-21(28)24-22(15-20)30-26(29)25-23(24)19-10-12-27(25)13-11-19/h6-9,14-15,17,19,28H,3-5,10-13H2,1-2H3
InChIKeyGPTFAOSGXXRWDQ-UHFFFAOYSA-N
XLogP5.63
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.52
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-hydroxy-6-[5-(4-methylphenyl)pentan-2-yl]-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3,5,7-tetraen-10-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzyl-10-hydroxy-8-[5-(4-methylphenyl)pentan-2-yl]-3,4-dihydro-1H-chromeno[4,3-c]pyridin-5-one;hydrochloride
CID 21438576
3-[5-(4-fluorophenyl)pentan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 21409753
2-[8-[5-(4-fluorophenyl)pentan-2-yl]-10-hydroxy-5,5-dimethyl-3,4,4a,10b-tetrahydro-1H-chromeno[4,3-c]pyridin-2-yl]-N-methylacetamide
CID 14983495
ethyl 3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoate
CID 10025186
1-[3-(4-methylphenyl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one
CID 141148896
4-[4-(4-methylphenyl)butanoyl]morpholine-2-carboxylic acid
CID 119238769
4-(4-methylphenyl)-1-piperazin-1-ylbutan-1-one
CID 82086276
1-(3-aminopiperidin-1-yl)-4-(4-methylphenyl)butan-1-one
CID 115277247
1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-5-(4-methylphenyl)pentan-1-one
CID 60602172
(3S)-1-[5-(4-methylphenyl)pentanoyl]pyrrolidine-3-carboxylic acid
CID 124696647
1-[2-(4-methylphenyl)ethyl]-5-oxo-N-(oxolan-2-ylmethyl)pyrrolidine-3-carboxamide
CID 4047575
1-[4-(ethylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butan-1-one
CID 119647608

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-[5-(4-methylphenyl)pentan-2-yl]-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3,5,7-tetraen-10-one?
The IUPAC name of 4-hydroxy-6-[5-(4-methylphenyl)pentan-2-yl]-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3,5,7-tetraen-10-one (CID 21429960) is 4-hydroxy-6-[5-(4-methylphenyl)pentan-2-yl]-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3,5,7-tetraen-10-one.
What is the SMILES notation for 4-hydroxy-6-[5-(4-methylphenyl)pentan-2-yl]-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3,5,7-tetraen-10-one?
The canonical SMILES for 4-hydroxy-6-[5-(4-methylphenyl)pentan-2-yl]-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3,5,7-tetraen-10-one is Cc1ccc(CCCC(C)c2cc(O)c3c4c(c(=O)oc3c2)N2CCC4CC2)cc1.
What is the InChIKey of 4-hydroxy-6-[5-(4-methylphenyl)pentan-2-yl]-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3,5,7-tetraen-10-one?
The InChIKey is GPTFAOSGXXRWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO3/c1-16-6-8-18(9-7-16)5-3-4-17(2)20-14-21(28)24-22(15-20)30-26(29)25-23(24)19-10-12-27(25)13-11-19/h6-9,14-15,17,19,28H,3-5,10-13H2,1-2H3.
What are the key properties of 4-hydroxy-6-[5-(4-methylphenyl)pentan-2-yl]-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3,5,7-tetraen-10-one?
4-hydroxy-6-[5-(4-methylphenyl)pentan-2-yl]-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3,5,7-tetraen-10-one has a molecular weight of 403.52 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-[5-(4-methylphenyl)pentan-2-yl]-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3,5,7-tetraen-10-one is sourced from PubChem (CID 21429960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).