methyl (4S,5R)-12-chloro-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate

C16H15ClN2O3 — CID 3049892

IUPACmethyl (4S,5R)-12-chloro-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate
SMILESCOC(=O)[C@H]1CC(=O)n2c3c(c4cc(Cl)ccc42)CCN[C@@H]31
InChIInChI=1S/C16H15ClN2O3/c1-22-16(21)11-7-13(20)19-12-3-2-8(17)6-10(12)9-4-5-18-14(11)15(9)19/h2-3,6,11,14,18H,4-5,7H2,1H3/t11-,14+/m0/s1
InChIKeyUUBIPWORYDNUGD-SMDDNHRTSA-N
MW318.76 g/mol
LogP2.31
Rot. Bonds1

About methyl (4S,5R)-12-chloro-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate

methyl (4S,5R)-12-chloro-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate (PubChem CID 3049892) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is methyl (4S,5R)-12-chloro-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-12-chloro-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate
PubChem CID3049892
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Namemethyl (4S,5R)-12-chloro-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate
SMILESCOC(=O)[C@H]1CC(=O)n2c3c(c4cc(Cl)ccc42)CCN[C@@H]31
InChIInChI=1S/C16H15ClN2O3/c1-22-16(21)11-7-13(20)19-12-3-2-8(17)6-10(12)9-4-5-18-14(11)15(9)19/h2-3,6,11,14,18H,4-5,7H2,1H3/t11-,14+/m0/s1
InChIKeyUUBIPWORYDNUGD-SMDDNHRTSA-N
XLogP2.31
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (4S,5R)-12-chloro-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Vincantril
CID 68854
2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-tert-butylacetamide
CID 44601631
(1S,3R,12bS)-9-chloranyl-3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxidanylidene-ethyl]-12b-methyl-4-oxidanylidene-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide
CID 44601644
(1S,3R,12bS)-9-chloro-3-[2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoethyl]-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide
CID 44601645
(1S,3R,12bS)-9-chloro-3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-N,N-diethyl-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide
CID 44601655
(1S,3R,12bS)-9-chloranyl-3-[2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxidanylidene-ethyl]-N,N-diethyl-12b-methyl-4-oxidanylidene-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide
CID 44601656
(1S,3R,12bS)-9-chloro-N,N-diethyl-3-[2-(3-methoxypropylamino)-2-oxoethyl]-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide
CID 44601660
(1S,3R,12bS)-9-chloro-3-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-N,N-diethyl-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide
CID 44601661
2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]acetamide
CID 44601633
2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-methoxypropyl)acetamide
CID 44601637
(1S,3R,12bS)-3-[2-(tert-butylamino)-2-oxoethyl]-9-chloro-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide
CID 44601643
(1S,3R,12bS)-9-chloro-3-[2-(3-methoxypropylamino)-2-oxoethyl]-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide
CID 44601649

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-12-chloro-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate?
The IUPAC name of methyl (4S,5R)-12-chloro-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate (CID 3049892) is methyl (4S,5R)-12-chloro-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate.
What is the SMILES notation for methyl (4S,5R)-12-chloro-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate?
The canonical SMILES for methyl (4S,5R)-12-chloro-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate is COC(=O)[C@H]1CC(=O)n2c3c(c4cc(Cl)ccc42)CCN[C@@H]31.
What is the InChIKey of methyl (4S,5R)-12-chloro-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate?
The InChIKey is UUBIPWORYDNUGD-SMDDNHRTSA-N. The full InChI is InChI=1S/C16H15ClN2O3/c1-22-16(21)11-7-13(20)19-12-3-2-8(17)6-10(12)9-4-5-18-14(11)15(9)19/h2-3,6,11,14,18H,4-5,7H2,1H3/t11-,14+/m0/s1.
What are the key properties of methyl (4S,5R)-12-chloro-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate?
methyl (4S,5R)-12-chloro-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate has a molecular weight of 318.76 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R)-12-chloro-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate is sourced from PubChem (CID 3049892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).