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

C22H26ClN3O5 — CID 161196961

IUPACethyl (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
SMILESCCOC(=O)C1CCC[C@@H](C)C(=O)Nc2cc(NC(=O)OC)ccc2C2=C(Cl)CC1=N2
InChIInChI=1S/C22H26ClN3O5/c1-4-31-21(28)15-7-5-6-12(2)20(27)26-17-10-13(24-22(29)30-3)8-9-14(17)19-16(23)11-18(15)25-19/h8-10,12,15H,4-7,11H2,1-3H3,(H,24,29)(H,26,27)/t12-,15?/m1/s1
InChIKeyQZEQMSOSEIWTCH-KEKZHRQWSA-N
MW447.92 g/mol
LogP4.55
Rot. Bonds3

About 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 (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 (PubChem CID 161196961) has the molecular formula C22H26ClN3O5 and a molecular weight of 447.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID161196961
Molecular FormulaC22H26ClN3O5
Molecular Weight447.92 g/mol
Exact Mass447.16
IUPAC Nameethyl (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
SMILESCCOC(=O)C1CCC[C@@H](C)C(=O)Nc2cc(NC(=O)OC)ccc2C2=C(Cl)CC1=N2
InChIInChI=1S/C22H26ClN3O5/c1-4-31-21(28)15-7-5-6-12(2)20(27)26-17-10-13(24-22(29)30-3)8-9-14(17)19-16(23)11-18(15)25-19/h8-10,12,15H,4-7,11H2,1-3H3,(H,24,29)(H,26,27)/t12-,15?/m1/s1
InChIKeyQZEQMSOSEIWTCH-KEKZHRQWSA-N
XLogP4.55
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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 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-(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
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
methyl N-[(10R,14S)-14-amino-17-methoxy-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
CID 90060462
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
methyl N-[(10R,14S)-14-amino-10-methyl-9-oxo-8,16-diazatetracyclo[13.7.1.02,7.017,22]tricosa-1(23),2(7),3,5,15,17,19,21-octaen-5-yl]carbamate
CID 135256361
methyl N-[(10R,14S)-14-amino-10-methyl-9-oxo-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate
CID 90200568
methyl N-[(10S,14R)-14-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carbonyl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
CID 129102264
methyl N-[(10R,14S)-14-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
CID 139268775
methyl N-[(10R,14S)-10,14-diamino-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 138526392
methyl N-[(10R,14S)-14-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-10-methyl-9-oxo-8,16-diazatetracyclo[13.7.1.02,7.017,22]tricosa-1(23),2(7),3,5,15,17(22)-hexaen-5-yl]carbamate
CID 135256381

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1CCC[C@@H](C)C(=O)Nc2cc(NC(=O)OC)ccc2C2=C(Cl)CC1=N2.
What is the InChIKey of 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?
The InChIKey is QZEQMSOSEIWTCH-KEKZHRQWSA-N. The full InChI is InChI=1S/C22H26ClN3O5/c1-4-31-21(28)15-7-5-6-12(2)20(27)26-17-10-13(24-22(29)30-3)8-9-14(17)19-16(23)11-18(15)25-19/h8-10,12,15H,4-7,11H2,1-3H3,(H,24,29)(H,26,27)/t12-,15?/m1/s1.
What are the key properties of 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 (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 has a molecular weight of 447.92 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161196961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).