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

C29H30N2O4 — CID 24777788

IUPAC2-benzoyloxyethyl (15R,19S)-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(=O)c3ccccc3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIInChI=1S/C29H30N2O4/c1-2-29-14-8-15-30-16-13-22-21-11-6-7-12-23(21)31(25(22)26(29)30)24(19-29)28(33)35-18-17-34-27(32)20-9-4-3-5-10-20/h3-7,9-12,19,26H,2,8,13-18H2,1H3/t26-,29-/m1/s1
InChIKeyFHIRDHHCPXVOFW-GGXMVOPNSA-N
MW470.57 g/mol
LogP4.99
Rot. Bonds6

About 2-benzoyloxyethyl (15R,19S)-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-benzoyloxyethyl (15R,19S)-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 24777788) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is 2-benzoyloxyethyl (15R,19S)-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-benzoyloxyethyl (15R,19S)-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 CID24777788
Molecular FormulaC29H30N2O4
Molecular Weight470.57 g/mol
Exact Mass470.22
IUPAC Name2-benzoyloxyethyl (15R,19S)-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(=O)c3ccccc3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIInChI=1S/C29H30N2O4/c1-2-29-14-8-15-30-16-13-22-21-11-6-7-12-23(21)31(25(22)26(29)30)24(19-29)28(33)35-18-17-34-27(32)20-9-4-3-5-10-20/h3-7,9-12,19,26H,2,8,13-18H2,1H3/t26-,29-/m1/s1
InChIKeyFHIRDHHCPXVOFW-GGXMVOPNSA-N
XLogP4.99
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-benzoyloxyethyl (15R,19S)-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-benzoyloxyethyl (15R,19S)-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-benzoyloxyethyl (15R,19S)-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 24777788) is 2-benzoyloxyethyl (15R,19S)-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-benzoyloxyethyl (15R,19S)-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-benzoyloxyethyl (15R,19S)-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(=O)c3ccccc3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42.
What is the InChIKey of 2-benzoyloxyethyl (15R,19S)-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 FHIRDHHCPXVOFW-GGXMVOPNSA-N. The full InChI is InChI=1S/C29H30N2O4/c1-2-29-14-8-15-30-16-13-22-21-11-6-7-12-23(21)31(25(22)26(29)30)24(19-29)28(33)35-18-17-34-27(32)20-9-4-3-5-10-20/h3-7,9-12,19,26H,2,8,13-18H2,1H3/t26-,29-/m1/s1.
What are the key properties of 2-benzoyloxyethyl (15R,19S)-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-benzoyloxyethyl (15R,19S)-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 470.57 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyloxyethyl (15R,19S)-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 24777788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).