18-pentadecan-8-yl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

C39H39NO5 — CID 14812670

IUPAC18-pentadecan-8-yl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
SMILESCCCCCCCC(CCCCCCC)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)OC5=O
InChIInChI=1S/C39H39NO5/c1-3-5-7-9-11-13-23(14-12-10-8-6-4-2)40-36(41)28-19-15-24-26-17-21-30-35-31(39(44)45-38(30)43)22-18-27(33(26)35)25-16-20-29(37(40)42)34(28)32(24)25/h15-23H,3-14H2,1-2H3
InChIKeyAPMIWCCSWKQCOT-UHFFFAOYSA-N
MW601.74 g/mol
LogP9.73
Rot. Bonds13

About 18-pentadecan-8-yl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

18-pentadecan-8-yl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (PubChem CID 14812670) has the molecular formula C39H39NO5 and a molecular weight of 601.74 g/mol. Its IUPAC name is 18-pentadecan-8-yl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name18-pentadecan-8-yl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
PubChem CID14812670
Molecular FormulaC39H39NO5
Molecular Weight601.74 g/mol
Exact Mass601.28
IUPAC Name18-pentadecan-8-yl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
SMILESCCCCCCCC(CCCCCCC)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)OC5=O
InChIInChI=1S/C39H39NO5/c1-3-5-7-9-11-13-23(14-12-10-8-6-4-2)40-36(41)28-19-15-24-26-17-21-30-35-31(39(44)45-38(30)43)22-18-27(33(26)35)25-16-20-29(37(40)42)34(28)32(24)25/h15-23H,3-14H2,1-2H3
InChIKeyAPMIWCCSWKQCOT-UHFFFAOYSA-N
XLogP9.73
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.74
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 18-pentadecan-8-yl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone 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

naphthalen-1-yl-[3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 60168095
1H-2-Benzopyrano[6',5',4':10,5,6]anthra[2,1,9-def]isoquinoline-1,3,8,10(9H)-tetrone
CID 118580
9-Methyl-1H-isochromeno[6',5',4':10,5,6]anthra[2,1,9-def]isoquinoline-1,3,8,10(9H)-tetraone
CID 333490
US10568876, Example 138
CID 118917972
methyl 4-((4-(2-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)ethyl)piperazin-1-yl)methyl)benzoate
CID 2877260
Hexyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride
CID 171342308
Propyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate
CID 171342841
Butyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate
CID 171342978
Methyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride
CID 171345093
Methyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate
CID 171345094
Tetradecyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride
CID 171346829
Propyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride
CID 171347402

Frequently Asked Questions

What is the IUPAC name of 18-pentadecan-8-yl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The IUPAC name of 18-pentadecan-8-yl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (CID 14812670) is 18-pentadecan-8-yl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 18-pentadecan-8-yl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The canonical SMILES for 18-pentadecan-8-yl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is CCCCCCCC(CCCCCCC)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)OC5=O.
What is the InChIKey of 18-pentadecan-8-yl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The InChIKey is APMIWCCSWKQCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39NO5/c1-3-5-7-9-11-13-23(14-12-10-8-6-4-2)40-36(41)28-19-15-24-26-17-21-30-35-31(39(44)45-38(30)43)22-18-27(33(26)35)25-16-20-29(37(40)42)34(28)32(24)25/h15-23H,3-14H2,1-2H3.
What are the key properties of 18-pentadecan-8-yl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
18-pentadecan-8-yl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone has a molecular weight of 601.74 g/mol, XLogP of 9.73, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-pentadecan-8-yl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 14812670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).