7,18-bis(2-phenylethyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

C38H24N4O4 — CID 138602883

IUPAC7,18-bis(2-phenylethyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
SMILESO=C1c2ccc3c4ncc5c6c(ccc(c7ncc(c2c37)C(=O)N1CCc1ccccc1)c64)C(=O)N(CCc1ccccc1)C5=O
InChIInChI=1S/C38H24N4O4/c43-35-25-13-11-23-31-29(25)27(37(45)41(35)17-15-21-7-3-1-4-8-21)19-39-33(31)24-12-14-26-30-28(20-40-34(23)32(24)30)38(46)42(36(26)44)18-16-22-9-5-2-6-10-22/h1-14,19-20H,15-18H2
InChIKeyIQUZXROWQJSGDE-UHFFFAOYSA-N
MW600.63 g/mol
LogP6.20
Rot. Bonds6

About 7,18-bis(2-phenylethyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

7,18-bis(2-phenylethyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (PubChem CID 138602883) has the molecular formula C38H24N4O4 and a molecular weight of 600.63 g/mol. Its IUPAC name is 7,18-bis(2-phenylethyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name7,18-bis(2-phenylethyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
PubChem CID138602883
Molecular FormulaC38H24N4O4
Molecular Weight600.63 g/mol
Exact Mass600.18
IUPAC Name7,18-bis(2-phenylethyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
SMILESO=C1c2ccc3c4ncc5c6c(ccc(c7ncc(c2c37)C(=O)N1CCc1ccccc1)c64)C(=O)N(CCc1ccccc1)C5=O
InChIInChI=1S/C38H24N4O4/c43-35-25-13-11-23-31-29(25)27(37(45)41(35)17-15-21-7-3-1-4-8-21)19-39-33(31)24-12-14-26-30-28(20-40-34(23)32(24)30)38(46)42(36(26)44)18-16-22-9-5-2-6-10-22/h1-14,19-20H,15-18H2
InChIKeyIQUZXROWQJSGDE-UHFFFAOYSA-N
XLogP6.20
TPSA100.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.63
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 7,18-bis(2-phenylethyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone with MolForge

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Related Compounds

7,18-bis(2-phenylethyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone;14,26-difluoro-7,18-dioctyl-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
CID 163898889
8-[1,3-dioxo-2-(2-phenylethyl)benzo[de]isoquinolin-6-yl]-3-(2-phenylethyl)-3,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
CID 166048043
methyl 16-octyl-15,17-dioxo-7-(2-phenylethylcarbamoyl)-3,12,16-triazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5-carboxylate
CID 164811870
6,16-dipropyl-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2,4,8,10,12(21),13,15(22),18,23-decaene-7,17-dione
CID 169036367
8-[2-[2-[4-[3-(2-aminoethyl)phenyl]phenyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-3-(2-phenylethyl)-3,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
CID 167210685
3,5-dimethyl-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66508170
2-(2-phenylethyl)-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 15374734
3-(4-methylnaphthalen-1-yl)-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
CID 59507105
6,16-dimethyl-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2,4,8,10,12(21),13,15(22),18,23-decaene-7,17-dione
CID 170193758
4,8-bis(2-phenylethylcarbamoyl)naphthalene-1,5-dicarboxylic acid;6,13-bis(2-phenylethyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;methane
CID 161329576
8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;6-bromo-2-(2-phenylethyl)benzo[de]isoquinoline-1,3-dione;2-phenylethanamine
CID 167611366
2-(4-phenylbutyl)isoindole-1,3-dione
CID 10468831

Frequently Asked Questions

What is the IUPAC name of 7,18-bis(2-phenylethyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The IUPAC name of 7,18-bis(2-phenylethyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (CID 138602883) is 7,18-bis(2-phenylethyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 7,18-bis(2-phenylethyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The canonical SMILES for 7,18-bis(2-phenylethyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is O=C1c2ccc3c4ncc5c6c(ccc(c7ncc(c2c37)C(=O)N1CCc1ccccc1)c64)C(=O)N(CCc1ccccc1)C5=O.
What is the InChIKey of 7,18-bis(2-phenylethyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The InChIKey is IQUZXROWQJSGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24N4O4/c43-35-25-13-11-23-31-29(25)27(37(45)41(35)17-15-21-7-3-1-4-8-21)19-39-33(31)24-12-14-26-30-28(20-40-34(23)32(24)30)38(46)42(36(26)44)18-16-22-9-5-2-6-10-22/h1-14,19-20H,15-18H2.
What are the key properties of 7,18-bis(2-phenylethyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
7,18-bis(2-phenylethyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone has a molecular weight of 600.63 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis(2-phenylethyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 138602883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).