methyl 10-oxa-3,14-diazapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate

C19H22N2O3 — CID 75070290

IUPACmethyl 10-oxa-3,14-diazapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate
SMILESCOC(=O)C12COCCC3C(NCCC31)c1c2[nH]c2ccccc12
InChIInChI=1S/C19H22N2O3/c1-23-18(22)19-10-24-9-7-11-13(19)6-8-20-16(11)15-12-4-2-3-5-14(12)21-17(15)19/h2-5,11,13,16,20-21H,6-10H2,1H3
InChIKeyDJGCISNEPWGNJS-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.28
Rot. Bonds1

About methyl 10-oxa-3,14-diazapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate

methyl 10-oxa-3,14-diazapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate (PubChem CID 75070290) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is methyl 10-oxa-3,14-diazapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate.

Molecular Properties

Compound Namemethyl 10-oxa-3,14-diazapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate
PubChem CID75070290
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Namemethyl 10-oxa-3,14-diazapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate
SMILESCOC(=O)C12COCCC3C(NCCC31)c1c2[nH]c2ccccc12
InChIInChI=1S/C19H22N2O3/c1-23-18(22)19-10-24-9-7-11-13(19)6-8-20-16(11)15-12-4-2-3-5-14(12)21-17(15)19/h2-5,11,13,16,20-21H,6-10H2,1H3
InChIKeyDJGCISNEPWGNJS-UHFFFAOYSA-N
XLogP2.28
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 10-oxa-3,14-diazapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate with MolForge

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Related Compounds

methyl (2R,6S,7S,12S)-3-methyl-3-oxido-10-oxa-14-aza-3-azoniapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate
CID 163186824
methyl 3-methyl-10-oxa-3,20-diazapentacyclo[11.7.0.02,7.06,12.014,19]icosa-1(13),14,16,18-tetraene-12-carboxylate
CID 162991556
methyl (2R,6S,7S,12S)-3-[[2-[(2S)-2-[(4S)-3-ethylidenepiperidin-4-yl]-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1H-indol-3-yl]methyl]-10-oxa-3,14-diazapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate
CID 163035782
methyl (2R,3R,9R,10R,13R)-10-hydroxy-11-oxa-6,15-diazahexacyclo[12.7.0.02,6.03,10.09,13.016,21]henicosa-1(14),16,18,20-tetraene-13-carboxylate
CID 177410593
methyl 3-[(2-methyl-1H-indol-3-yl)methyl]oxetane-3-carboxylate
CID 116930240
methyl (1S,15R,17S,18S)-17-ethyl-11-hydroxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 102239681
methyl (4aS,5S)-5-(1H-indol-2-yl)-2,3,4,4a,6,8-hexahydro-1H-oxepino[4,5-c]pyridine-5-carboxylate
CID 14706149
methyl (1S,2S,16E)-16-ethylidene-2-(hydroxymethyl)-4-aza-14-azoniatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate
CID 135397962
methyl 15-ethenyl-16-oxa-3,12-diazapentacyclo[10.5.2.02,10.04,9.015,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 163068172
(2R,3S,9S,10S,13S)-10-hydroxy-11-oxa-6,15-diazahexacyclo[12.7.0.02,6.03,10.09,13.016,21]henicosa-1(14),16,18,20-tetraene-13-carboxylic acid;hydrochloride
CID 24898420
methyl (18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 146165054
methyl 3-(1H-benzimidazol-2-yl)oxetane-3-carboxylate
CID 116985512

Frequently Asked Questions

What is the IUPAC name of methyl 10-oxa-3,14-diazapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate?
The IUPAC name of methyl 10-oxa-3,14-diazapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate (CID 75070290) is methyl 10-oxa-3,14-diazapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate.
What is the SMILES notation for methyl 10-oxa-3,14-diazapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate?
The canonical SMILES for methyl 10-oxa-3,14-diazapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate is COC(=O)C12COCCC3C(NCCC31)c1c2[nH]c2ccccc12.
What is the InChIKey of methyl 10-oxa-3,14-diazapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate?
The InChIKey is DJGCISNEPWGNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-23-18(22)19-10-24-9-7-11-13(19)6-8-20-16(11)15-12-4-2-3-5-14(12)21-17(15)19/h2-5,11,13,16,20-21H,6-10H2,1H3.
What are the key properties of methyl 10-oxa-3,14-diazapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate?
methyl 10-oxa-3,14-diazapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate has a molecular weight of 326.40 g/mol, XLogP of 2.28, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-oxa-3,14-diazapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate is sourced from PubChem (CID 75070290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).