methyl (1R,7S,8S,10S)-7-(6,7-dimethoxyquinolin-4-yl)-2-ethylidene-6-oxa-4-azatricyclo[5.2.1.04,8]decane-10-carboxylate

C23H26N2O5 — CID 162964122

IUPACmethyl (1R,7S,8S,10S)-7-(6,7-dimethoxyquinolin-4-yl)-2-ethylidene-6-oxa-4-azatricyclo[5.2.1.04,8]decane-10-carboxylate
SMILESCC=C1CN2CO[C@@]3(c4ccnc5cc(OC)c(OC)cc45)[C@@H]2C[C@@H]1[C@@H]3C(=O)OC
InChIInChI=1S/C23H26N2O5/c1-5-13-11-25-12-30-23(20(25)9-14(13)21(23)22(26)29-4)16-6-7-24-17-10-19(28-3)18(27-2)8-15(16)17/h5-8,10,14,20-21H,9,11-12H2,1-4H3/t14-,20-,21+,23-/m0/s1
InChIKeyTUICENXFLOTBCM-XWFPCGQCSA-N
MW410.47 g/mol
LogP2.87
Rot. Bonds4

About methyl (1R,7S,8S,10S)-7-(6,7-dimethoxyquinolin-4-yl)-2-ethylidene-6-oxa-4-azatricyclo[5.2.1.04,8]decane-10-carboxylate

methyl (1R,7S,8S,10S)-7-(6,7-dimethoxyquinolin-4-yl)-2-ethylidene-6-oxa-4-azatricyclo[5.2.1.04,8]decane-10-carboxylate (PubChem CID 162964122) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is methyl (1R,7S,8S,10S)-7-(6,7-dimethoxyquinolin-4-yl)-2-ethylidene-6-oxa-4-azatricyclo[5.2.1.04,8]decane-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,7S,8S,10S)-7-(6,7-dimethoxyquinolin-4-yl)-2-ethylidene-6-oxa-4-azatricyclo[5.2.1.04,8]decane-10-carboxylate
PubChem CID162964122
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Namemethyl (1R,7S,8S,10S)-7-(6,7-dimethoxyquinolin-4-yl)-2-ethylidene-6-oxa-4-azatricyclo[5.2.1.04,8]decane-10-carboxylate
SMILESCC=C1CN2CO[C@@]3(c4ccnc5cc(OC)c(OC)cc45)[C@@H]2C[C@@H]1[C@@H]3C(=O)OC
InChIInChI=1S/C23H26N2O5/c1-5-13-11-25-12-30-23(20(25)9-14(13)21(23)22(26)29-4)16-6-7-24-17-10-19(28-3)18(27-2)8-15(16)17/h5-8,10,14,20-21H,9,11-12H2,1-4H3/t14-,20-,21+,23-/m0/s1
InChIKeyTUICENXFLOTBCM-XWFPCGQCSA-N
XLogP2.87
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1R,7S,8S,10S)-7-(6,7-dimethoxyquinolin-4-yl)-2-ethylidene-6-oxa-4-azatricyclo[5.2.1.04,8]decane-10-carboxylate with MolForge

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Related Compounds

methyl (1R,2E,7S,8S,10S)-7-(6,7-dimethoxyquinolin-4-yl)-2-ethylidene-6-oxa-4-azatricyclo[5.2.1.04,8]decane-10-carboxylate
CID 163185768
methyl (1R,9R,11S,15R,17S,19R)-14-ethylidene-5,6-dimethoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
CID 162937126
methyl (1R,9R,11S,15R,17S,19S)-14-ethylidene-5,6-dimethoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
CID 162937128
methyl (1R,10S,12R,13E,18R)-13-ethylidene-6-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate
CID 163195340
methyl 6,7-dimethoxyquinoline-4-carboxylate
CID 59756874
1-(6,7-dimethoxyquinolin-4-yl)piperidine-4-carboxylic acid
CID 155125461
methane;4,6,7-trimethoxyquinoline
CID 157066291
2-(6,7-dimethoxyquinolin-4-yl)acetic acid
CID 11436553
methyl (1R,10S,12R,13Z,14S,17R,18S,19R)-13-ethylidene-17-hydroxy-4,5-dimethoxy-16-oxa-8,15-diazahexacyclo[10.6.1.01,9.02,7.010,15.014,18]nonadeca-2,4,6,8-tetraene-19-carboxylate
CID 163021083
methyl (1R,9R,10S,12S,13E)-13-ethylidene-4-[(8R,13E,14S,16S,17R)-13-ethylidene-18-methoxycarbonyl-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-trien-17-yl]-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6-triene-18-carboxylate
CID 5459048
4-(6,7-dimethoxyquinolin-4-yl)-1,4-diazepane-1-carboxamide
CID 167970486
6,7-dimethoxy-N-methylquinolin-4-amine
CID 62190466

Frequently Asked Questions

What is the IUPAC name of methyl (1R,7S,8S,10S)-7-(6,7-dimethoxyquinolin-4-yl)-2-ethylidene-6-oxa-4-azatricyclo[5.2.1.04,8]decane-10-carboxylate?
The IUPAC name of methyl (1R,7S,8S,10S)-7-(6,7-dimethoxyquinolin-4-yl)-2-ethylidene-6-oxa-4-azatricyclo[5.2.1.04,8]decane-10-carboxylate (CID 162964122) is methyl (1R,7S,8S,10S)-7-(6,7-dimethoxyquinolin-4-yl)-2-ethylidene-6-oxa-4-azatricyclo[5.2.1.04,8]decane-10-carboxylate.
What is the SMILES notation for methyl (1R,7S,8S,10S)-7-(6,7-dimethoxyquinolin-4-yl)-2-ethylidene-6-oxa-4-azatricyclo[5.2.1.04,8]decane-10-carboxylate?
The canonical SMILES for methyl (1R,7S,8S,10S)-7-(6,7-dimethoxyquinolin-4-yl)-2-ethylidene-6-oxa-4-azatricyclo[5.2.1.04,8]decane-10-carboxylate is CC=C1CN2CO[C@@]3(c4ccnc5cc(OC)c(OC)cc45)[C@@H]2C[C@@H]1[C@@H]3C(=O)OC.
What is the InChIKey of methyl (1R,7S,8S,10S)-7-(6,7-dimethoxyquinolin-4-yl)-2-ethylidene-6-oxa-4-azatricyclo[5.2.1.04,8]decane-10-carboxylate?
The InChIKey is TUICENXFLOTBCM-XWFPCGQCSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-5-13-11-25-12-30-23(20(25)9-14(13)21(23)22(26)29-4)16-6-7-24-17-10-19(28-3)18(27-2)8-15(16)17/h5-8,10,14,20-21H,9,11-12H2,1-4H3/t14-,20-,21+,23-/m0/s1.
What are the key properties of methyl (1R,7S,8S,10S)-7-(6,7-dimethoxyquinolin-4-yl)-2-ethylidene-6-oxa-4-azatricyclo[5.2.1.04,8]decane-10-carboxylate?
methyl (1R,7S,8S,10S)-7-(6,7-dimethoxyquinolin-4-yl)-2-ethylidene-6-oxa-4-azatricyclo[5.2.1.04,8]decane-10-carboxylate has a molecular weight of 410.47 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,7S,8S,10S)-7-(6,7-dimethoxyquinolin-4-yl)-2-ethylidene-6-oxa-4-azatricyclo[5.2.1.04,8]decane-10-carboxylate is sourced from PubChem (CID 162964122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).