ethyl 3-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)benzoate

C25H23N3O3 — CID 59558357

IUPACethyl 3-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)benzoate
SMILESCCOC(=O)c1cccc(-c2cc3c(cn2)CCc2c-3[nH]c3c2C(=O)NC2(CC2)C3)c1
InChIInChI=1S/C25H23N3O3/c1-2-31-24(30)15-5-3-4-14(10-15)19-11-18-16(13-26-19)6-7-17-21-20(27-22(17)18)12-25(8-9-25)28-23(21)29/h3-5,10-11,13,27H,2,6-9,12H2,1H3,(H,28,29)
InChIKeyFARVPJIBMRRNPR-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.84
Rot. Bonds3

About ethyl 3-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)benzoate

ethyl 3-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)benzoate (PubChem CID 59558357) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is ethyl 3-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)benzoate.

Molecular Properties

Compound Nameethyl 3-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)benzoate
PubChem CID59558357
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Nameethyl 3-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)benzoate
SMILESCCOC(=O)c1cccc(-c2cc3c(cn2)CCc2c-3[nH]c3c2C(=O)NC2(CC2)C3)c1
InChIInChI=1S/C25H23N3O3/c1-2-31-24(30)15-5-3-4-14(10-15)19-11-18-16(13-26-19)6-7-17-21-20(27-22(17)18)12-25(8-9-25)28-23(21)29/h3-5,10-11,13,27H,2,6-9,12H2,1H3,(H,28,29)
InChIKeyFARVPJIBMRRNPR-UHFFFAOYSA-N
XLogP3.84
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 3-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)benzoate with MolForge

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Related Compounds

N-[2-methyl-5-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)-3-pyridinyl]prop-2-enamide
CID 86300752
N-[2-[2-(dimethylamino)ethoxy]-5-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)phenyl]prop-2-enamide
CID 86300751
ethyl 3-(5-methyl-2-pyridinyl)benzoate
CID 71746517
ethyl 3-(1H-pyrrolo[3,2-c]pyridin-6-yl)benzoate
CID 67059870
2-[(3-aminooxetan-3-yl)methyl]-8-(3-methylphenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
CID 66684362
ethyl 3-(4-ethoxycarbonylphenyl)benzoate
CID 10859487
2-[(1-aminocyclopropyl)methyl]-8-(4-ethoxy-3-fluorophenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
CID 66683614
ethyl 3-(1-methyl-3,4-dihydronaphthalen-2-yl)benzoate
CID 135055607
ethyl 3-(6-oxo-1H-pyridin-3-yl)benzoate
CID 122358497
ethyl 8,9-dimethyl-2-oxo-5,6-dihydro-1H-pyrrolo[3,4-h]quinazoline-7-carboxylate
CID 54613663
diethyl benzene-1,3-dicarboxylate
CID 12491
2-[(1-aminocyclopropyl)methyl]-8-(4-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
CID 66683261

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)benzoate?
The IUPAC name of ethyl 3-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)benzoate (CID 59558357) is ethyl 3-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)benzoate.
What is the SMILES notation for ethyl 3-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)benzoate?
The canonical SMILES for ethyl 3-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)benzoate is CCOC(=O)c1cccc(-c2cc3c(cn2)CCc2c-3[nH]c3c2C(=O)NC2(CC2)C3)c1.
What is the InChIKey of ethyl 3-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)benzoate?
The InChIKey is FARVPJIBMRRNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-2-31-24(30)15-5-3-4-14(10-15)19-11-18-16(13-26-19)6-7-17-21-20(27-22(17)18)12-25(8-9-25)28-23(21)29/h3-5,10-11,13,27H,2,6-9,12H2,1H3,(H,28,29).
What are the key properties of ethyl 3-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)benzoate?
ethyl 3-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)benzoate has a molecular weight of 413.48 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)benzoate is sourced from PubChem (CID 59558357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).