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

C29H29ClN2O4 — CID 24777671

IUPAC2-(4-chlorobenzoyl)oxyethyl (15S,19R)-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)c3ccc(Cl)cc3)n3c4c(c5ccccc53)CCN(CCC1)[C@@H]42
InChIInChI=1S/C29H29ClN2O4/c1-2-29-13-5-14-31-15-12-22-21-6-3-4-7-23(21)32(25(22)26(29)31)24(18-29)28(34)36-17-16-35-27(33)19-8-10-20(30)11-9-19/h3-4,6-11,18,26H,2,5,12-17H2,1H3/t26-,29-/m0/s1
InChIKeyMACDUZOVBRUEGF-WNJJXGMVSA-N
MW505.01 g/mol
LogP5.64
Rot. Bonds6

About 2-(4-chlorobenzoyl)oxyethyl (15S,19R)-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-(4-chlorobenzoyl)oxyethyl (15S,19R)-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 24777671) has the molecular formula C29H29ClN2O4 and a molecular weight of 505.01 g/mol. Its IUPAC name is 2-(4-chlorobenzoyl)oxyethyl (15S,19R)-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-(4-chlorobenzoyl)oxyethyl (15S,19R)-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 CID24777671
Molecular FormulaC29H29ClN2O4
Molecular Weight505.01 g/mol
Exact Mass504.18
IUPAC Name2-(4-chlorobenzoyl)oxyethyl (15S,19R)-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)c3ccc(Cl)cc3)n3c4c(c5ccccc53)CCN(CCC1)[C@@H]42
InChIInChI=1S/C29H29ClN2O4/c1-2-29-13-5-14-31-15-12-22-21-6-3-4-7-23(21)32(25(22)26(29)31)24(18-29)28(34)36-17-16-35-27(33)19-8-10-20(30)11-9-19/h3-4,6-11,18,26H,2,5,12-17H2,1H3/t26-,29-/m0/s1
InChIKeyMACDUZOVBRUEGF-WNJJXGMVSA-N
XLogP5.64
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.01
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(4-chlorobenzoyl)oxyethyl (15S,19R)-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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Related Compounds

(1-Butylpiperidin-4-yl)methyl 2-chloroquinoline-4-carboxylate
CID 145981672
[1-(4-Chlorophenyl)-3-(dimethylamino)propyl] 1-methylindole-2-carboxylate
CID 15983325
Ethyl 1-(4-chlorobenzyl)-1H-indole-2-carboxylate
CID 10519288
(1-Ethylpiperidin-3-yl) 2-(2-chlorophenyl)quinoline-4-carboxylate;hydrochloride
CID 16196254
2-(4-chlorobenzoyl)oxyethyl (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 24777669
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
2-benzoyloxyethyl (15S,19R)-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 24778171
3-Oxo-1,3-dihydro-2-benzofuran-1-yl eburnamenine-14-carboxylate--hydrogen chloride (1/1)
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AF 698
CID 157924
Benzoic acid, 4-fluoro-2-(3,4,6,7,12,12a-hexahydropyrazino(1',2':1,6)pyrido(3,4-b)indol-2(1H)-yl)-, ethyl ester
CID 3059824
[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]methyl benzoate
CID 162650567
Methyl 9-[(4-chlorophenyl)methyl]-1-ethylpyrido[3,4-b]indole-3-carboxylate
CID 166636173

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobenzoyl)oxyethyl (15S,19R)-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-(4-chlorobenzoyl)oxyethyl (15S,19R)-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 24777671) is 2-(4-chlorobenzoyl)oxyethyl (15S,19R)-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-(4-chlorobenzoyl)oxyethyl (15S,19R)-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-(4-chlorobenzoyl)oxyethyl (15S,19R)-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)c3ccc(Cl)cc3)n3c4c(c5ccccc53)CCN(CCC1)[C@@H]42.
What is the InChIKey of 2-(4-chlorobenzoyl)oxyethyl (15S,19R)-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 MACDUZOVBRUEGF-WNJJXGMVSA-N. The full InChI is InChI=1S/C29H29ClN2O4/c1-2-29-13-5-14-31-15-12-22-21-6-3-4-7-23(21)32(25(22)26(29)31)24(18-29)28(34)36-17-16-35-27(33)19-8-10-20(30)11-9-19/h3-4,6-11,18,26H,2,5,12-17H2,1H3/t26-,29-/m0/s1.
What are the key properties of 2-(4-chlorobenzoyl)oxyethyl (15S,19R)-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-(4-chlorobenzoyl)oxyethyl (15S,19R)-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 505.01 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobenzoyl)oxyethyl (15S,19R)-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 24777671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).