9-tert-butyl-4-[4-[hydroxy(oxido)amino]-2-methoxyphenyl]-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraene-3,5-dione

C29H32N3O5- — CID 21143070

IUPAC9-tert-butyl-4-[4-[hydroxy(oxido)amino]-2-methoxyphenyl]-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraene-3,5-dione
SMILESCOc1cc(N([O-])O)ccc1N1C(=O)C2c3[nH]c4ccccc4c3C3CCC(C(C)(C)C)CC3C2C1=O
InChIInChI=1S/C29H32N3O5/c1-29(2,3)15-9-11-17-19(13-15)24-25(26-23(17)18-7-5-6-8-20(18)30-26)28(34)31(27(24)33)21-12-10-16(32(35)36)14-22(21)37-4/h5-8,10,12,14-15,17,19,24-25,30,35H,9,11,13H2,1-4H3/q-1
InChIKeyJLEPSWMAUKVEAB-UHFFFAOYSA-N
MW502.59 g/mol
LogP5.70
Rot. Bonds3

About 9-tert-butyl-4-[4-[hydroxy(oxido)amino]-2-methoxyphenyl]-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraene-3,5-dione

9-tert-butyl-4-[4-[hydroxy(oxido)amino]-2-methoxyphenyl]-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraene-3,5-dione (PubChem CID 21143070) has the molecular formula C29H32N3O5- and a molecular weight of 502.59 g/mol. Its IUPAC name is 9-tert-butyl-4-[4-[hydroxy(oxido)amino]-2-methoxyphenyl]-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraene-3,5-dione.

Molecular Properties

Compound Name9-tert-butyl-4-[4-[hydroxy(oxido)amino]-2-methoxyphenyl]-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraene-3,5-dione
PubChem CID21143070
Molecular FormulaC29H32N3O5-
Molecular Weight502.59 g/mol
Exact Mass502.23
IUPAC Name9-tert-butyl-4-[4-[hydroxy(oxido)amino]-2-methoxyphenyl]-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraene-3,5-dione
SMILESCOc1cc(N([O-])O)ccc1N1C(=O)C2c3[nH]c4ccccc4c3C3CCC(C(C)(C)C)CC3C2C1=O
InChIInChI=1S/C29H32N3O5/c1-29(2,3)15-9-11-17-19(13-15)24-25(26-23(17)18-7-5-6-8-20(18)30-26)28(34)31(27(24)33)21-12-10-16(32(35)36)14-22(21)37-4/h5-8,10,12,14-15,17,19,24-25,30,35H,9,11,13H2,1-4H3/q-1
InChIKeyJLEPSWMAUKVEAB-UHFFFAOYSA-N
XLogP5.70
TPSA108.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.59
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-4-[4-[hydroxy(oxido)amino]-2-methoxyphenyl]-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraene-3,5-dione?
The IUPAC name of 9-tert-butyl-4-[4-[hydroxy(oxido)amino]-2-methoxyphenyl]-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraene-3,5-dione (CID 21143070) is 9-tert-butyl-4-[4-[hydroxy(oxido)amino]-2-methoxyphenyl]-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraene-3,5-dione.
What is the SMILES notation for 9-tert-butyl-4-[4-[hydroxy(oxido)amino]-2-methoxyphenyl]-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraene-3,5-dione?
The canonical SMILES for 9-tert-butyl-4-[4-[hydroxy(oxido)amino]-2-methoxyphenyl]-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraene-3,5-dione is COc1cc(N([O-])O)ccc1N1C(=O)C2c3[nH]c4ccccc4c3C3CCC(C(C)(C)C)CC3C2C1=O.
What is the InChIKey of 9-tert-butyl-4-[4-[hydroxy(oxido)amino]-2-methoxyphenyl]-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraene-3,5-dione?
The InChIKey is JLEPSWMAUKVEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N3O5/c1-29(2,3)15-9-11-17-19(13-15)24-25(26-23(17)18-7-5-6-8-20(18)30-26)28(34)31(27(24)33)21-12-10-16(32(35)36)14-22(21)37-4/h5-8,10,12,14-15,17,19,24-25,30,35H,9,11,13H2,1-4H3/q-1.
What are the key properties of 9-tert-butyl-4-[4-[hydroxy(oxido)amino]-2-methoxyphenyl]-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraene-3,5-dione?
9-tert-butyl-4-[4-[hydroxy(oxido)amino]-2-methoxyphenyl]-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraene-3,5-dione has a molecular weight of 502.59 g/mol, XLogP of 5.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-4-[4-[hydroxy(oxido)amino]-2-methoxyphenyl]-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraene-3,5-dione is sourced from PubChem (CID 21143070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).