methyl (15R,16S,20S)-15,16-dimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate

C22H22N2O3 — CID 163185922

IUPACmethyl (15R,16S,20S)-15,16-dimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate
SMILESCOC(=O)C1=CO[C@@H](C)[C@@]2(C)Cn3ccc4c5ccccc5nc-4c3C[C@H]12
InChIInChI=1S/C22H22N2O3/c1-13-22(2)12-24-9-8-15-14-6-4-5-7-18(14)23-20(15)19(24)10-17(22)16(11-27-13)21(25)26-3/h4-9,11,13,17H,10,12H2,1-3H3/t13-,17+,22+/m0/s1
InChIKeySSQYVTZCKQTPKQ-OIAISFKWSA-N
MW362.43 g/mol
LogP3.80
Rot. Bonds1

About methyl (15R,16S,20S)-15,16-dimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate

methyl (15R,16S,20S)-15,16-dimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate (PubChem CID 163185922) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is methyl (15R,16S,20S)-15,16-dimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate.

Molecular Properties

Compound Namemethyl (15R,16S,20S)-15,16-dimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate
PubChem CID163185922
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Namemethyl (15R,16S,20S)-15,16-dimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate
SMILESCOC(=O)C1=CO[C@@H](C)[C@@]2(C)Cn3ccc4c5ccccc5nc-4c3C[C@H]12
InChIInChI=1S/C22H22N2O3/c1-13-22(2)12-24-9-8-15-14-6-4-5-7-18(14)23-20(15)19(24)10-17(22)16(11-27-13)21(25)26-3/h4-9,11,13,17H,10,12H2,1-3H3/t13-,17+,22+/m0/s1
InChIKeySSQYVTZCKQTPKQ-OIAISFKWSA-N
XLogP3.80
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (15R,16S,20S)-15,16-dimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate with MolForge

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Related Compounds

methyl (15R,16R,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate
CID 682644
CID 173113338
CID 173113338
magnesium;dioxido(oxo)silane;methyl (15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate
CID 88673819
methyl (15S,16S,20S)-10-ethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate
CID 101150125
4-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,7,9,11,13,15-hexaene
CID 69478155
methyl acridine-9-carboxylate
CID 21211
methyl (1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7,7a-dimethyl-4a,5,6,7-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 171363676
methyl 3-[(dimethylamino)methyl]-2-phenylquinoline-4-carboxylate
CID 10781962
18,19-dimethoxy-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,3,5,7,9,11,14,16,18,20-decaene
CID 14934408
(1R,16R,17R)-17-ethenyl-19-oxa-2,12-diazapentacyclo[14.3.1.02,14.05,13.06,11]icosa-3,5,7,9,11,13-hexaene
CID 71577159
methyl 2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-4-methylquinoline-3-carboxylate
CID 8540042
methyl 2,2-dimethyl-3-phenyl-3H-furan-4-carboxylate
CID 142911838

Frequently Asked Questions

What is the IUPAC name of methyl (15R,16S,20S)-15,16-dimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate?
The IUPAC name of methyl (15R,16S,20S)-15,16-dimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate (CID 163185922) is methyl (15R,16S,20S)-15,16-dimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate.
What is the SMILES notation for methyl (15R,16S,20S)-15,16-dimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate?
The canonical SMILES for methyl (15R,16S,20S)-15,16-dimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate is COC(=O)C1=CO[C@@H](C)[C@@]2(C)Cn3ccc4c5ccccc5nc-4c3C[C@H]12.
What is the InChIKey of methyl (15R,16S,20S)-15,16-dimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate?
The InChIKey is SSQYVTZCKQTPKQ-OIAISFKWSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-13-22(2)12-24-9-8-15-14-6-4-5-7-18(14)23-20(15)19(24)10-17(22)16(11-27-13)21(25)26-3/h4-9,11,13,17H,10,12H2,1-3H3/t13-,17+,22+/m0/s1.
What are the key properties of methyl (15R,16S,20S)-15,16-dimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate?
methyl (15R,16S,20S)-15,16-dimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (15R,16S,20S)-15,16-dimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate is sourced from PubChem (CID 163185922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).