methyl (1R,12R,19R)-12-[(1R)-1-hydroxyethyl]-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate

C21H27N2O3+ — CID 138911114

IUPACmethyl (1R,12R,19R)-12-[(1R)-1-hydroxyethyl]-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
SMILESCOC(=O)C1=C2Nc3ccccc3[C@@]23CC[NH+]2CCC[C@@]([C@@H](C)O)(C1)[C@H]23
InChIInChI=1S/C21H26N2O3/c1-13(24)20-8-5-10-23-11-9-21(19(20)23)15-6-3-4-7-16(15)22-17(21)14(12-20)18(25)26-2/h3-4,6-7,13,19,22,24H,5,8-12H2,1-2H3/p+1/t13-,19+,20+,21+/m1/s1
InChIKeyBKMGDPNQILJWLI-VLCNGCBASA-O
MW355.46 g/mol
LogP1.00
Rot. Bonds2

About methyl (1R,12R,19R)-12-[(1R)-1-hydroxyethyl]-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate

methyl (1R,12R,19R)-12-[(1R)-1-hydroxyethyl]-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate (PubChem CID 138911114) has the molecular formula C21H27N2O3+ and a molecular weight of 355.46 g/mol. Its IUPAC name is methyl (1R,12R,19R)-12-[(1R)-1-hydroxyethyl]-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,12R,19R)-12-[(1R)-1-hydroxyethyl]-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
PubChem CID138911114
Molecular FormulaC21H27N2O3+
Molecular Weight355.46 g/mol
Exact Mass355.20
IUPAC Namemethyl (1R,12R,19R)-12-[(1R)-1-hydroxyethyl]-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
SMILESCOC(=O)C1=C2Nc3ccccc3[C@@]23CC[NH+]2CCC[C@@]([C@@H](C)O)(C1)[C@H]23
InChIInChI=1S/C21H26N2O3/c1-13(24)20-8-5-10-23-11-9-21(19(20)23)15-6-3-4-7-16(15)22-17(21)14(12-20)18(25)26-2/h3-4,6-7,13,19,22,24H,5,8-12H2,1-2H3/p+1/t13-,19+,20+,21+/m1/s1
InChIKeyBKMGDPNQILJWLI-VLCNGCBASA-O
XLogP1.00
TPSA63.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl (1R,12R,19R)-12-[(1R)-1-hydroxyethyl]-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-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

Tabersonine
CID 20485
Mitraphylline
CID 94160
Pteropodine
CID 10429112
Akuammicine
CID 10314057
Isopteropodin
CID 98363
Speciophylline
CID 168985
Isopteropodine
CID 9885603
Vincadifformine
CID 94255
Lochnericine
CID 11382599
methyl (1R,12R,19S)-12-ethyl-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
CID 10915101
Strychninic acid
CID 275189
Minovincinine
CID 4491164

Frequently Asked Questions

What is the IUPAC name of methyl (1R,12R,19R)-12-[(1R)-1-hydroxyethyl]-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate?
The IUPAC name of methyl (1R,12R,19R)-12-[(1R)-1-hydroxyethyl]-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate (CID 138911114) is methyl (1R,12R,19R)-12-[(1R)-1-hydroxyethyl]-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate.
What is the SMILES notation for methyl (1R,12R,19R)-12-[(1R)-1-hydroxyethyl]-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate?
The canonical SMILES for methyl (1R,12R,19R)-12-[(1R)-1-hydroxyethyl]-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate is COC(=O)C1=C2Nc3ccccc3[C@@]23CC[NH+]2CCC[C@@]([C@@H](C)O)(C1)[C@H]23.
What is the InChIKey of methyl (1R,12R,19R)-12-[(1R)-1-hydroxyethyl]-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate?
The InChIKey is BKMGDPNQILJWLI-VLCNGCBASA-O. The full InChI is InChI=1S/C21H26N2O3/c1-13(24)20-8-5-10-23-11-9-21(19(20)23)15-6-3-4-7-16(15)22-17(21)14(12-20)18(25)26-2/h3-4,6-7,13,19,22,24H,5,8-12H2,1-2H3/p+1/t13-,19+,20+,21+/m1/s1.
What are the key properties of methyl (1R,12R,19R)-12-[(1R)-1-hydroxyethyl]-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate?
methyl (1R,12R,19R)-12-[(1R)-1-hydroxyethyl]-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate has a molecular weight of 355.46 g/mol, XLogP of 1.00, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,12R,19R)-12-[(1R)-1-hydroxyethyl]-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate is sourced from PubChem (CID 138911114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).