propan-2-yl (17S)-17-acetyl-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaene-17-carboxylate

C24H28N2O3 — CID 56954660

IUPACpropan-2-yl (17S)-17-acetyl-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaene-17-carboxylate
SMILESCC(=O)[C@]1(C(=O)OC(C)C)CN2Cc3cc(C)ccc3N1Cc1cc(C)ccc12
InChIInChI=1S/C24H28N2O3/c1-15(2)29-23(28)24(18(5)27)14-25-12-19-10-17(4)7-9-22(19)26(24)13-20-11-16(3)6-8-21(20)25/h6-11,15H,12-14H2,1-5H3/t24-/m0/s1
InChIKeyFUEAJQFPRMUYFS-DEOSSOPVSA-N
MW392.50 g/mol
LogP3.92
Rot. Bonds3

About propan-2-yl (17S)-17-acetyl-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaene-17-carboxylate

propan-2-yl (17S)-17-acetyl-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaene-17-carboxylate (PubChem CID 56954660) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is propan-2-yl (17S)-17-acetyl-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaene-17-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (17S)-17-acetyl-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaene-17-carboxylate
PubChem CID56954660
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Namepropan-2-yl (17S)-17-acetyl-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaene-17-carboxylate
SMILESCC(=O)[C@]1(C(=O)OC(C)C)CN2Cc3cc(C)ccc3N1Cc1cc(C)ccc12
InChIInChI=1S/C24H28N2O3/c1-15(2)29-23(28)24(18(5)27)14-25-12-19-10-17(4)7-9-22(19)26(24)13-20-11-16(3)6-8-21(20)25/h6-11,15H,12-14H2,1-5H3/t24-/m0/s1
InChIKeyFUEAJQFPRMUYFS-DEOSSOPVSA-N
XLogP3.92
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze propan-2-yl (17S)-17-acetyl-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaene-17-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (17S)-17-acetyl-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaene-17-carboxylate?
The IUPAC name of propan-2-yl (17S)-17-acetyl-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaene-17-carboxylate (CID 56954660) is propan-2-yl (17S)-17-acetyl-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaene-17-carboxylate.
What is the SMILES notation for propan-2-yl (17S)-17-acetyl-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaene-17-carboxylate?
The canonical SMILES for propan-2-yl (17S)-17-acetyl-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaene-17-carboxylate is CC(=O)[C@]1(C(=O)OC(C)C)CN2Cc3cc(C)ccc3N1Cc1cc(C)ccc12.
What is the InChIKey of propan-2-yl (17S)-17-acetyl-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaene-17-carboxylate?
The InChIKey is FUEAJQFPRMUYFS-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-15(2)29-23(28)24(18(5)27)14-25-12-19-10-17(4)7-9-22(19)26(24)13-20-11-16(3)6-8-21(20)25/h6-11,15H,12-14H2,1-5H3/t24-/m0/s1.
What are the key properties of propan-2-yl (17S)-17-acetyl-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaene-17-carboxylate?
propan-2-yl (17S)-17-acetyl-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaene-17-carboxylate has a molecular weight of 392.50 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (17S)-17-acetyl-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaene-17-carboxylate is sourced from PubChem (CID 56954660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).