2-acetyloxyethyl (15S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate

C24H28N2O4 — CID 10454140

IUPAC2-acetyloxyethyl (15S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
SMILESCC[C@@]12C=C(C(=O)OCCOC(C)=O)n3c4c(c5ccccc53)CCN(CCC1)C42
InChIInChI=1S/C24H28N2O4/c1-3-24-10-6-11-25-12-9-18-17-7-4-5-8-19(17)26(21(18)22(24)25)20(15-24)23(28)30-14-13-29-16(2)27/h4-5,7-8,15,22H,3,6,9-14H2,1-2H3/t22?,24-/m0/s1
InChIKeyRWTVOOSEEBEYRF-GITCGBDTSA-N
MW408.50 g/mol
LogP3.69
Rot. Bonds5

About 2-acetyloxyethyl (15S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate

2-acetyloxyethyl (15S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate (PubChem CID 10454140) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-acetyloxyethyl (15S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate.

Molecular Properties

Compound Name2-acetyloxyethyl (15S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
PubChem CID10454140
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name2-acetyloxyethyl (15S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
SMILESCC[C@@]12C=C(C(=O)OCCOC(C)=O)n3c4c(c5ccccc53)CCN(CCC1)C42
InChIInChI=1S/C24H28N2O4/c1-3-24-10-6-11-25-12-9-18-17-7-4-5-8-19(17)26(21(18)22(24)25)20(15-24)23(28)30-14-13-29-16(2)27/h4-5,7-8,15,22H,3,6,9-14H2,1-2H3/t22?,24-/m0/s1
InChIKeyRWTVOOSEEBEYRF-GITCGBDTSA-N
XLogP3.69
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-acetyloxyethyl (15S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethyl (15S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate?
The IUPAC name of 2-acetyloxyethyl (15S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate (CID 10454140) is 2-acetyloxyethyl (15S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate.
What is the SMILES notation for 2-acetyloxyethyl (15S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate?
The canonical SMILES for 2-acetyloxyethyl (15S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate is CC[C@@]12C=C(C(=O)OCCOC(C)=O)n3c4c(c5ccccc53)CCN(CCC1)C42.
What is the InChIKey of 2-acetyloxyethyl (15S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate?
The InChIKey is RWTVOOSEEBEYRF-GITCGBDTSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-3-24-10-6-11-25-12-9-18-17-7-4-5-8-19(17)26(21(18)22(24)25)20(15-24)23(28)30-14-13-29-16(2)27/h4-5,7-8,15,22H,3,6,9-14H2,1-2H3/t22?,24-/m0/s1.
What are the key properties of 2-acetyloxyethyl (15S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate?
2-acetyloxyethyl (15S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate has a molecular weight of 408.50 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyethyl (15S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate is sourced from PubChem (CID 10454140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).