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

C61H52N4O10 — CID 161329576

IUPAC4,8-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
SMILESC.O=C(O)c1ccc(C(=O)NCCc2ccccc2)c2c(C(=O)O)ccc(C(=O)NCCc3ccccc3)c12.O=C1c2ccc3c4c(ccc(c24)C(=O)N1CCc1ccccc1)C(=O)N(CCc1ccccc1)C3=O
InChIInChI=1S/C30H26N2O6.C30H22N2O4.CH4/c33-27(31-17-15-19-7-3-1-4-8-19)21-11-13-24(30(37)38)26-22(12-14-23(25(21)26)29(35)36)28(34)32-18-16-20-9-5-2-6-10-20;33-27-21-11-13-23-26-24(30(36)32(29(23)35)18-16-20-9-5-2-6-10-20)14-12-22(25(21)26)28(34)31(27)17-15-19-7-3-1-4-8-19;/h1-14H,15-18H2,(H,31,33)(H,32,34)(H,35,36)(H,37,38);1-14H,15-18H2;1H4
InChIKeyVLFWBQRTVKSKEG-UHFFFAOYSA-N
MW1001.10 g/mol
LogP9.33
Rot. Bonds16

About 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

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 (PubChem CID 161329576) has the molecular formula C61H52N4O10 and a molecular weight of 1001.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,8-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
PubChem CID161329576
Molecular FormulaC61H52N4O10
Molecular Weight1001.10 g/mol
Exact Mass1000.37
IUPAC Name4,8-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
SMILESC.O=C(O)c1ccc(C(=O)NCCc2ccccc2)c2c(C(=O)O)ccc(C(=O)NCCc3ccccc3)c12.O=C1c2ccc3c4c(ccc(c24)C(=O)N1CCc1ccccc1)C(=O)N(CCc1ccccc1)C3=O
InChIInChI=1S/C30H26N2O6.C30H22N2O4.CH4/c33-27(31-17-15-19-7-3-1-4-8-19)21-11-13-24(30(37)38)26-22(12-14-23(25(21)26)29(35)36)28(34)32-18-16-20-9-5-2-6-10-20;33-27-21-11-13-23-26-24(30(36)32(29(23)35)18-16-20-9-5-2-6-10-20)14-12-22(25(21)26)28(34)31(27)17-15-19-7-3-1-4-8-19;/h1-14H,15-18H2,(H,31,33)(H,32,34)(H,35,36)(H,37,38);1-14H,15-18H2;1H4
InChIKeyVLFWBQRTVKSKEG-UHFFFAOYSA-N
XLogP9.33
TPSA207.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.10
LogP ≤ 59.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1,3-dioxo-2-phenyl-7-(2-phenylethylcarbamoyl)benzo[de]isoquinoline-6-carboxylic acid
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CID 88871086
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
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-phenylethyl)propanamide
CID 113202430
N-(3-hydroxypropyl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 78795995
4-(4-phenylbutan-2-ylcarbamoyl)-10-(2-phenylethylcarbamoyl)perylene-3,9-dicarboxylic acid
CID 123701745
2,3-dihydroxy-N-(2-phenylethyl)benzamide
CID 22895318
N-[2-(2-methoxyphenyl)ethyl]-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 26777955
2-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 154884054
N-[2-(dimethylamino)-2-oxoethyl]-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 26442861
2,3,4-trimethyl-N-(2-phenylethyl)benzamide
CID 84533517
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.O=C(O)c1ccc(C(=O)NCCc2ccccc2)c2c(C(=O)O)ccc(C(=O)NCCc3ccccc3)c12.O=C1c2ccc3c4c(ccc(c24)C(=O)N1CCc1ccccc1)C(=O)N(CCc1ccccc1)C3=O.
What is the InChIKey of 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?
The InChIKey is VLFWBQRTVKSKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O6.C30H22N2O4.CH4/c33-27(31-17-15-19-7-3-1-4-8-19)21-11-13-24(30(37)38)26-22(12-14-23(25(21)26)29(35)36)28(34)32-18-16-20-9-5-2-6-10-20;33-27-21-11-13-23-26-24(30(36)32(29(23)35)18-16-20-9-5-2-6-10-20)14-12-22(25(21)26)28(34)31(27)17-15-19-7-3-1-4-8-19;/h1-14H,15-18H2,(H,31,33)(H,32,34)(H,35,36)(H,37,38);1-14H,15-18H2;1H4.
What are the key properties of 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?
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 has a molecular weight of 1001.10 g/mol, XLogP of 9.33, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161329576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).