11-tert-butyl-5,17-dimethoxy-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione

C26H23NO4 — CID 177480090

IUPAC11-tert-butyl-5,17-dimethoxy-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione
SMILESCOc1ccc2c(c1)c(=O)c1cc(C(C)(C)C)cc3c(=O)c4cc(OC)ccc4n2c13
InChIInChI=1S/C26H23NO4/c1-26(2,3)14-10-19-23-20(11-14)25(29)18-13-16(31-5)7-9-22(18)27(23)21-8-6-15(30-4)12-17(21)24(19)28/h6-13H,1-5H3
InChIKeySEEDAQDZHZZOSN-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.87
Rot. Bonds2

About 11-tert-butyl-5,17-dimethoxy-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione

11-tert-butyl-5,17-dimethoxy-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione (PubChem CID 177480090) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is 11-tert-butyl-5,17-dimethoxy-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione.

Molecular Properties

Compound Name11-tert-butyl-5,17-dimethoxy-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione
PubChem CID177480090
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Name11-tert-butyl-5,17-dimethoxy-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione
SMILESCOc1ccc2c(c1)c(=O)c1cc(C(C)(C)C)cc3c(=O)c4cc(OC)ccc4n2c13
InChIInChI=1S/C26H23NO4/c1-26(2,3)14-10-19-23-20(11-14)25(29)18-13-16(31-5)7-9-22(18)27(23)21-8-6-15(30-4)12-17(21)24(19)28/h6-13H,1-5H3
InChIKeySEEDAQDZHZZOSN-UHFFFAOYSA-N
XLogP4.87
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

11-tert-butyl-5,17-di(phenothiazin-10-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione
CID 165100873
11-tert-butyl-5,17-bis(4-carbazol-9-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione;11-tert-butyl-5-(4-carbazol-9-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione
CID 159530772
6,11,18,23-tetratert-butyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15(20),16,18,21(25),22-dodecaene
CID 171595251
11-[1,8-bis[3,5-bis(4-tert-butylphenyl)phenyl]carbazol-9-yl]-5,17-ditert-butyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione
CID 170546560
15,25-bis(trifluoromethyl)-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-12,18,22,28-tetrone
CID 166779749
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CID 18559299
6-methoxy-1-methyl-3-(methylsulfonylmethyl)quinolin-4-one
CID 12807853
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CID 138507086
8-methoxy-5-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-10-one
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CID 67023990
2-(3,6-ditert-butylcarbazol-9-yl)-2-(5-methoxy-1,3-dioxoisoindol-2-yl)propanoic acid
CID 175983167
2-(2-methoxy-9-oxoacridin-10-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 6616693

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-5,17-dimethoxy-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione?
The IUPAC name of 11-tert-butyl-5,17-dimethoxy-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione (CID 177480090) is 11-tert-butyl-5,17-dimethoxy-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione.
What is the SMILES notation for 11-tert-butyl-5,17-dimethoxy-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione?
The canonical SMILES for 11-tert-butyl-5,17-dimethoxy-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione is COc1ccc2c(c1)c(=O)c1cc(C(C)(C)C)cc3c(=O)c4cc(OC)ccc4n2c13.
What is the InChIKey of 11-tert-butyl-5,17-dimethoxy-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione?
The InChIKey is SEEDAQDZHZZOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO4/c1-26(2,3)14-10-19-23-20(11-14)25(29)18-13-16(31-5)7-9-22(18)27(23)21-8-6-15(30-4)12-17(21)24(19)28/h6-13H,1-5H3.
What are the key properties of 11-tert-butyl-5,17-dimethoxy-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione?
11-tert-butyl-5,17-dimethoxy-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione has a molecular weight of 413.47 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-tert-butyl-5,17-dimethoxy-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione is sourced from PubChem (CID 177480090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).