ethyl 10-chloro-15-oxo-9-phenylmethoxyspiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,1'-cyclopropane]-16-carboxylate

C27H25ClN2O4 — CID 135296782

IUPACethyl 10-chloro-15-oxo-9-phenylmethoxyspiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,1'-cyclopropane]-16-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1cc(Cl)c(OCc3ccccc3)cc1C1CCC3(CC3)N12
InChIInChI=1S/C27H25ClN2O4/c1-2-33-26(32)20-15-29-23(14-24(20)31)18-12-21(28)25(34-16-17-6-4-3-5-7-17)13-19(18)22-8-9-27(10-11-27)30(22)29/h3-7,12-15,22H,2,8-11,16H2,1H3
InChIKeyPNUBZAUCQUXTHL-UHFFFAOYSA-N
MW476.96 g/mol
LogP5.24
Rot. Bonds5

About ethyl 10-chloro-15-oxo-9-phenylmethoxyspiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,1'-cyclopropane]-16-carboxylate

ethyl 10-chloro-15-oxo-9-phenylmethoxyspiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,1'-cyclopropane]-16-carboxylate (PubChem CID 135296782) has the molecular formula C27H25ClN2O4 and a molecular weight of 476.96 g/mol. Its IUPAC name is ethyl 10-chloro-15-oxo-9-phenylmethoxyspiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,1'-cyclopropane]-16-carboxylate.

Molecular Properties

Compound Nameethyl 10-chloro-15-oxo-9-phenylmethoxyspiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,1'-cyclopropane]-16-carboxylate
PubChem CID135296782
Molecular FormulaC27H25ClN2O4
Molecular Weight476.96 g/mol
Exact Mass476.15
IUPAC Nameethyl 10-chloro-15-oxo-9-phenylmethoxyspiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,1'-cyclopropane]-16-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1cc(Cl)c(OCc3ccccc3)cc1C1CCC3(CC3)N12
InChIInChI=1S/C27H25ClN2O4/c1-2-33-26(32)20-15-29-23(14-24(20)31)18-12-21(28)25(34-16-17-6-4-3-5-7-17)13-19(18)22-8-9-27(10-11-27)30(22)29/h3-7,12-15,22H,2,8-11,16H2,1H3
InChIKeyPNUBZAUCQUXTHL-UHFFFAOYSA-N
XLogP5.24
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.96
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 10-chloro-15-oxo-9-phenylmethoxyspiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,1'-cyclopropane]-16-carboxylate with MolForge

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Related Compounds

ethyl (6R)-10-chloro-3,3-dimethyl-15-oxo-9-phenylmethoxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate
CID 140905883
ethyl 9-methoxy-3,3-dimethyl-14-oxo-8-phenylmethoxy-1,2-diazatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaene-15-carboxylate
CID 142409318
(6R)-10-chloro-9-(3-methoxypropoxy)-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,3'-oxetane]-16-carboxylic acid
CID 135296974
3,3-dimethyl-15-oxo-9-phenylmethoxy-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 135290150
(6R)-10-(methoxymethyl)-9-(3-methoxypropoxy)-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-3,1'-cyclopropane]-16-carboxylic acid
CID 135296847
(6R)-9-[(3,3-difluorocyclobutyl)methoxy]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid;ethyl (6R)-9-hydroxy-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate
CID 159501237
ethyl 10-(methylamino)-2-oxo-9-phenylmethoxyspiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 135313652
ethyl 2-oxo-9-phenylmethoxy-10-pyrrolidin-1-ylspiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 135313244
(5R)-9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-14-oxo-1,2-diazatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaene-15-carboxylic acid;9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-14-oxo-1,2-diazatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaene-15-carboxylic acid
CID 161221735
ethyl 10-methoxy-6,6-dimethyl-2-oxo-9-phenylmethoxy-7H-benzo[a]quinolizine-3-carboxylate
CID 135313905
ethyl 1-(3-hydroxybutan-2-yl)-4-oxo-6-(2-phenylmethoxyphenyl)pyridine-3-carboxylate
CID 158947282
ethyl 6-chloro-2-oxo-7-phenylmethoxychromene-3-carboxylate
CID 46838320

Frequently Asked Questions

What is the IUPAC name of ethyl 10-chloro-15-oxo-9-phenylmethoxyspiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,1'-cyclopropane]-16-carboxylate?
The IUPAC name of ethyl 10-chloro-15-oxo-9-phenylmethoxyspiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,1'-cyclopropane]-16-carboxylate (CID 135296782) is ethyl 10-chloro-15-oxo-9-phenylmethoxyspiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,1'-cyclopropane]-16-carboxylate.
What is the SMILES notation for ethyl 10-chloro-15-oxo-9-phenylmethoxyspiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,1'-cyclopropane]-16-carboxylate?
The canonical SMILES for ethyl 10-chloro-15-oxo-9-phenylmethoxyspiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,1'-cyclopropane]-16-carboxylate is CCOC(=O)c1cn2c(cc1=O)-c1cc(Cl)c(OCc3ccccc3)cc1C1CCC3(CC3)N12.
What is the InChIKey of ethyl 10-chloro-15-oxo-9-phenylmethoxyspiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,1'-cyclopropane]-16-carboxylate?
The InChIKey is PNUBZAUCQUXTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O4/c1-2-33-26(32)20-15-29-23(14-24(20)31)18-12-21(28)25(34-16-17-6-4-3-5-7-17)13-19(18)22-8-9-27(10-11-27)30(22)29/h3-7,12-15,22H,2,8-11,16H2,1H3.
What are the key properties of ethyl 10-chloro-15-oxo-9-phenylmethoxyspiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,1'-cyclopropane]-16-carboxylate?
ethyl 10-chloro-15-oxo-9-phenylmethoxyspiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,1'-cyclopropane]-16-carboxylate has a molecular weight of 476.96 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-chloro-15-oxo-9-phenylmethoxyspiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,1'-cyclopropane]-16-carboxylate is sourced from PubChem (CID 135296782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).