17-methyl-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione

C22H21NO2 — CID 153041343

IUPAC17-methyl-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
SMILESCC(C)c1ccc2c(c1)C1c3ccccc3C2C2C(=O)N(C)C(=O)C12
InChIInChI=1S/C22H21NO2/c1-11(2)12-8-9-15-16(10-12)18-14-7-5-4-6-13(14)17(15)19-20(18)22(25)23(3)21(19)24/h4-11,17-20H,1-3H3
InChIKeyVFTDLDYFTYPMSO-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.63
Rot. Bonds1

About 17-methyl-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione

17-methyl-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione (PubChem CID 153041343) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 17-methyl-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name17-methyl-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
PubChem CID153041343
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Name17-methyl-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
SMILESCC(C)c1ccc2c(c1)C1c3ccccc3C2C2C(=O)N(C)C(=O)C12
InChIInChI=1S/C22H21NO2/c1-11(2)12-8-9-15-16(10-12)18-14-7-5-4-6-13(14)17(15)19-20(18)22(25)23(3)21(19)24/h4-11,17-20H,1-3H3
InChIKeyVFTDLDYFTYPMSO-UHFFFAOYSA-N
XLogP3.63
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 17-methyl-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-methyl-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?
The IUPAC name of 17-methyl-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione (CID 153041343) is 17-methyl-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for 17-methyl-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?
The canonical SMILES for 17-methyl-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione is CC(C)c1ccc2c(c1)C1c3ccccc3C2C2C(=O)N(C)C(=O)C12.
What is the InChIKey of 17-methyl-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?
The InChIKey is VFTDLDYFTYPMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2/c1-11(2)12-8-9-15-16(10-12)18-14-7-5-4-6-13(14)17(15)19-20(18)22(25)23(3)21(19)24/h4-11,17-20H,1-3H3.
What are the key properties of 17-methyl-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?
17-methyl-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione has a molecular weight of 331.42 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methyl-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 153041343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).