methyl 16-chloro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate

C22H25ClN4O6 — CID 87132940

IUPACmethyl 16-chloro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OCCNC(=O)CC(NC(=O)OC(C)(C)C)c1cc-2nnc1Cl
InChIInChI=1S/C22H25ClN4O6/c1-22(2,3)33-21(30)25-15-11-18(28)24-7-8-32-17-9-12(20(29)31-4)5-6-13(17)16-10-14(15)19(23)27-26-16/h5-6,9-10,15H,7-8,11H2,1-4H3,(H,24,28)(H,25,30)
InChIKeyKDUKNWMITBTALB-UHFFFAOYSA-N
MW476.92 g/mol
LogP3.05
Rot. Bonds2

About methyl 16-chloro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate

methyl 16-chloro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate (PubChem CID 87132940) has the molecular formula C22H25ClN4O6 and a molecular weight of 476.92 g/mol. Its IUPAC name is methyl 16-chloro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate.

Molecular Properties

Compound Namemethyl 16-chloro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate
PubChem CID87132940
Molecular FormulaC22H25ClN4O6
Molecular Weight476.92 g/mol
Exact Mass476.15
IUPAC Namemethyl 16-chloro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OCCNC(=O)CC(NC(=O)OC(C)(C)C)c1cc-2nnc1Cl
InChIInChI=1S/C22H25ClN4O6/c1-22(2,3)33-21(30)25-15-11-18(28)24-7-8-32-17-9-12(20(29)31-4)5-6-13(17)16-10-14(15)19(23)27-26-16/h5-6,9-10,15H,7-8,11H2,1-4H3,(H,24,28)(H,25,30)
InChIKeyKDUKNWMITBTALB-UHFFFAOYSA-N
XLogP3.05
TPSA128.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.92
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 16-chloro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate with MolForge

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Related Compounds

methyl 14-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-16-chloro-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate
CID 88909470
methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-quinoline-7-carboxylate
CID 177164736
methyl 4-oxo-2,3-dihydrochromene-7-carboxylate
CID 11769654
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylcarbamothioylamino]-3,4-dihydro-2H-chromene-6-carboxylate
CID 168919146
methyl (5S)-5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
CID 155904773
methyl 3-chloro-4-[(4R)-6-(4-chlorophenyl)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydropyrano[2,3-b]pyridin-7-yl]benzoate
CID 67019957
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,10-dioxo-2,11-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
CID 134519951
tert-butyl N-(6-tert-butyl-3,4-dihydro-2H-chromen-4-yl)carbamate
CID 58215859
tert-butyl N-[(4R)-6-hydroxy-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 164592811
tert-butyl N-[(3S)-2-oxooxolan-3-yl]carbamate
CID 688318
tert-butyl N-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)carbamate
CID 144863293
tert-butyl N-(7-chloro-2-oxo-3,4-dihydro-1H-quinolin-3-yl)carbamate
CID 54520306

Frequently Asked Questions

What is the IUPAC name of methyl 16-chloro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate?
The IUPAC name of methyl 16-chloro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate (CID 87132940) is methyl 16-chloro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate.
What is the SMILES notation for methyl 16-chloro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate?
The canonical SMILES for methyl 16-chloro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate is COC(=O)c1ccc2c(c1)OCCNC(=O)CC(NC(=O)OC(C)(C)C)c1cc-2nnc1Cl.
What is the InChIKey of methyl 16-chloro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate?
The InChIKey is KDUKNWMITBTALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O6/c1-22(2,3)33-21(30)25-15-11-18(28)24-7-8-32-17-9-12(20(29)31-4)5-6-13(17)16-10-14(15)19(23)27-26-16/h5-6,9-10,15H,7-8,11H2,1-4H3,(H,24,28)(H,25,30).
What are the key properties of methyl 16-chloro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate?
methyl 16-chloro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate has a molecular weight of 476.92 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 16-chloro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate is sourced from PubChem (CID 87132940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).