6-(1-hydroxy-4-methylpentan-2-yl)-13-(N-phenylanilino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C32H27N3O5 — CID 118199038

IUPAC6-(1-hydroxy-4-methylpentan-2-yl)-13-(N-phenylanilino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCC(C)CC(CO)N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(N(c1ccccc1)c1ccccc1)C3=O
InChIInChI=1S/C32H27N3O5/c1-19(2)17-22(18-36)33-29(37)23-13-15-25-28-26(16-14-24(27(23)28)30(33)38)32(40)35(31(25)39)34(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,19,22,36H,17-18H2,1-2H3
InChIKeySQXDTCNYPOTPLS-UHFFFAOYSA-N
MW533.58 g/mol
LogP5.19
Rot. Bonds7

About 6-(1-hydroxy-4-methylpentan-2-yl)-13-(N-phenylanilino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

6-(1-hydroxy-4-methylpentan-2-yl)-13-(N-phenylanilino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (PubChem CID 118199038) has the molecular formula C32H27N3O5 and a molecular weight of 533.58 g/mol. Its IUPAC name is 6-(1-hydroxy-4-methylpentan-2-yl)-13-(N-phenylanilino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name6-(1-hydroxy-4-methylpentan-2-yl)-13-(N-phenylanilino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
PubChem CID118199038
Molecular FormulaC32H27N3O5
Molecular Weight533.58 g/mol
Exact Mass533.20
IUPAC Name6-(1-hydroxy-4-methylpentan-2-yl)-13-(N-phenylanilino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCC(C)CC(CO)N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(N(c1ccccc1)c1ccccc1)C3=O
InChIInChI=1S/C32H27N3O5/c1-19(2)17-22(18-36)33-29(37)23-13-15-25-28-26(16-14-24(27(23)28)30(33)38)32(40)35(31(25)39)34(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,19,22,36H,17-18H2,1-2H3
InChIKeySQXDTCNYPOTPLS-UHFFFAOYSA-N
XLogP5.19
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.58
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(1-hydroxy-4-methylpentan-2-yl)-13-(N-phenylanilino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone with MolForge

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Related Compounds

7,18-bis[(2R)-1-hydroxy-4-methylpentan-2-yl]-7,18-diazaheptacyclo[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 177446063
7,18-bis(1-hydroxy-4-methylpentan-2-yl)-7,18-diazaheptacyclo[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 139372441
6-(2-ethyl-6-methylphenyl)-13-(1-hydroxy-4-methylpentan-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 118026382
6-[4-(4-hydroxybutyl)phenyl]-13-(1-hydroxy-4-methylpentan-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 118198615
1-(1-hydroxy-4-methylpentan-2-yl)pyrrole-2,5-dione
CID 61250629
6-chloro-2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione
CID 95988055
2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione
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4-hydroxy-2-(N-phenylanilino)isoindole-1,3-dione
CID 139789593
4-methyl-2-(3-phenylazetidin-1-yl)pentan-1-ol
CID 104549262
6,13-dibenzhydryl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 4561521
11,34-di(propan-2-yl)-11,34-diazahexadecacyclo[22.22.2.22,5.26,9.225,28.229,32.03,20.04,17.07,16.08,13.021,47.026,43.027,40.030,39.031,36.044,48]hexapentaconta-1(47),2,4,6,8,13,15,17,19,21,23,25(52),26(43),27(40),28(51),29(50),30(39),31(36),32(49),37,41,44(48),45,53,55-pentacosaene-10,12,33,35-tetrone
CID 130206612
2-(1-hydroxyoctadecan-2-yl)isoindole-1,3-dione
CID 15354128

Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxy-4-methylpentan-2-yl)-13-(N-phenylanilino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The IUPAC name of 6-(1-hydroxy-4-methylpentan-2-yl)-13-(N-phenylanilino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (CID 118199038) is 6-(1-hydroxy-4-methylpentan-2-yl)-13-(N-phenylanilino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 6-(1-hydroxy-4-methylpentan-2-yl)-13-(N-phenylanilino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 6-(1-hydroxy-4-methylpentan-2-yl)-13-(N-phenylanilino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is CC(C)CC(CO)N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(N(c1ccccc1)c1ccccc1)C3=O.
What is the InChIKey of 6-(1-hydroxy-4-methylpentan-2-yl)-13-(N-phenylanilino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The InChIKey is SQXDTCNYPOTPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O5/c1-19(2)17-22(18-36)33-29(37)23-13-15-25-28-26(16-14-24(27(23)28)30(33)38)32(40)35(31(25)39)34(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,19,22,36H,17-18H2,1-2H3.
What are the key properties of 6-(1-hydroxy-4-methylpentan-2-yl)-13-(N-phenylanilino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
6-(1-hydroxy-4-methylpentan-2-yl)-13-(N-phenylanilino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone has a molecular weight of 533.58 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-hydroxy-4-methylpentan-2-yl)-13-(N-phenylanilino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 118199038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).