ethyl 5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate

C21H25N3O5 — CID 157416550

IUPACethyl 5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate
SMILESCCOC(=O)C1CCCCC(=O)Nc2cc(NC(=O)OC)ccc2C2=CCC1=N2
InChIInChI=1S/C21H25N3O5/c1-3-29-20(26)15-6-4-5-7-19(25)24-18-12-13(22-21(27)28-2)8-9-14(18)16-10-11-17(15)23-16/h8-10,12,15H,3-7,11H2,1-2H3,(H,22,27)(H,24,25)
InChIKeyDGAFKYPAWMRRAR-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.74
Rot. Bonds3

About ethyl 5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate

ethyl 5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate (PubChem CID 157416550) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is ethyl 5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate.

Molecular Properties

Compound Nameethyl 5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate
PubChem CID157416550
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Nameethyl 5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate
SMILESCCOC(=O)C1CCCCC(=O)Nc2cc(NC(=O)OC)ccc2C2=CCC1=N2
InChIInChI=1S/C21H25N3O5/c1-3-29-20(26)15-6-4-5-7-19(25)24-18-12-13(22-21(27)28-2)8-9-14(18)16-10-11-17(15)23-16/h8-10,12,15H,3-7,11H2,1-2H3,(H,22,27)(H,24,25)
InChIKeyDGAFKYPAWMRRAR-UHFFFAOYSA-N
XLogP3.74
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(methoxycarbonylamino)-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate
CID 157416552
ethyl 5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carboxylate
CID 129101944
ethyl 17-bromo-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate
CID 129101937
ethyl 17-bromo-5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;ethyl 5-(methoxycarbonylamino)-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;ethyl 5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;5-(methoxycarbonylamino)-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylic acid;methyl N-[14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carbonyl]-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate
CID 157416548
ethyl (10R)-17-chloro-5-(methoxycarbonylamino)-10-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate
CID 161196961
methyl 15-(methoxycarbonylamino)-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-9-carboxylate
CID 140812828
ethyl 2-[5-[2-amino-4-(methoxycarbonylamino)phenyl]-3H-pyrrol-2-yl]pent-4-enoate;ethyl (10R)-17-chloro-5-(methoxycarbonylamino)-10-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;ethyl 2-[5-[4-(methoxycarbonylamino)-2-[[(2R)-2-methylbut-3-enoyl]amino]phenyl]-3H-pyrrol-2-yl]pent-4-enoate;ethyl (10R,11E)-5-(methoxycarbonylamino)-10-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15(18)-hexaene-14-carboxylate;ethyl (10R)-5-(methoxycarbonylamino)-10-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate
CID 161196957
ethyl 5-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carboxylate
CID 145303889
ethyl N-[(4R)-4-cyclopentyl-2-oxo-3,4-dihydro-1H-quinolin-7-yl]carbamate
CID 95128759
ethyl 7,13-dioxo-8,12,20-triazatetracyclo[17.3.1.02,11.04,9]tricosa-1(23),2(11),3,5,9,19,21-heptaene-18-carboxylate
CID 129101967
methyl N-[17-chloro-14-[3-(6-chloro-2-oxo-1,4-dihydro-3,1-benzoxazin-4-yl)propyl-methylcarbamoyl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate
CID 166955378
[2-[(14S)-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl]-1-oxo-3H-isoindol-5-yl]methylazanium
CID 138403319

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate?
The IUPAC name of ethyl 5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate (CID 157416550) is ethyl 5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate.
What is the SMILES notation for ethyl 5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate?
The canonical SMILES for ethyl 5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate is CCOC(=O)C1CCCCC(=O)Nc2cc(NC(=O)OC)ccc2C2=CCC1=N2.
What is the InChIKey of ethyl 5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate?
The InChIKey is DGAFKYPAWMRRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-3-29-20(26)15-6-4-5-7-19(25)24-18-12-13(22-21(27)28-2)8-9-14(18)16-10-11-17(15)23-16/h8-10,12,15H,3-7,11H2,1-2H3,(H,22,27)(H,24,25).
What are the key properties of ethyl 5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate?
ethyl 5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate has a molecular weight of 399.45 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate is sourced from PubChem (CID 157416550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).