(1R,14S,15R,16S)-15-(aminomethyl)-4,5-dimethoxy-16-methyl-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2,4,6-trien-12-one

C20H28N2O3 — CID 71730310

IUPAC(1R,14S,15R,16S)-15-(aminomethyl)-4,5-dimethoxy-16-methyl-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2,4,6-trien-12-one
SMILESCOc1cc2c(cc1OC)[C@@]13C[C@H](C)[C@@H](CN)[C@@H]1CC(=O)N3CCC2
InChIInChI=1S/C20H28N2O3/c1-12-10-20-15-8-18(25-3)17(24-2)7-13(15)5-4-6-22(20)19(23)9-16(20)14(12)11-21/h7-8,12,14,16H,4-6,9-11,21H2,1-3H3/t12-,14+,16-,20-/m0/s1
InChIKeyYZKMUTSFROLUGV-OZONBXFNSA-N
MW344.46 g/mol
LogP2.31
Rot. Bonds3

About (1R,14S,15R,16S)-15-(aminomethyl)-4,5-dimethoxy-16-methyl-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2,4,6-trien-12-one

(1R,14S,15R,16S)-15-(aminomethyl)-4,5-dimethoxy-16-methyl-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2,4,6-trien-12-one (PubChem CID 71730310) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is (1R,14S,15R,16S)-15-(aminomethyl)-4,5-dimethoxy-16-methyl-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2,4,6-trien-12-one.

Molecular Properties

Compound Name(1R,14S,15R,16S)-15-(aminomethyl)-4,5-dimethoxy-16-methyl-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2,4,6-trien-12-one
PubChem CID71730310
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name(1R,14S,15R,16S)-15-(aminomethyl)-4,5-dimethoxy-16-methyl-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2,4,6-trien-12-one
SMILESCOc1cc2c(cc1OC)[C@@]13C[C@H](C)[C@@H](CN)[C@@H]1CC(=O)N3CCC2
InChIInChI=1S/C20H28N2O3/c1-12-10-20-15-8-18(25-3)17(24-2)7-13(15)5-4-6-22(20)19(23)9-16(20)14(12)11-21/h7-8,12,14,16H,4-6,9-11,21H2,1-3H3/t12-,14+,16-,20-/m0/s1
InChIKeyYZKMUTSFROLUGV-OZONBXFNSA-N
XLogP2.31
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,14S,15R,16S)-15-(aminomethyl)-4,5-dimethoxy-16-methyl-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2,4,6-trien-12-one with MolForge

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Related Compounds

14-(aminomethyl)-4,5-dimethoxy-15-methyl-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-trien-11-one
CID 78161966
(1R,14S,15R,16S)-15-(aminomethyl)-5-methoxy-16-methyl-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-trien-12-one
CID 71730306
methyl (1R,9S,13S,14R,15S)-4,5-dimethoxy-15-methyl-14-(nitromethyl)-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-9-carboxylate
CID 71730571
(1S,13R)-4,5-dimethoxy-14-oxa-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-11,15-dione
CID 11808847
methyl (2S,3R)-3-hydroxy-2-[[(1R,14S,15R,16S)-5-methoxy-16-methyl-12-oxo-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-triene-15-carbonyl]amino]butanoate
CID 71731210
8,9-dimethoxy-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one
CID 15834177
(1S,14S,17R)-4,5,17-trimethoxy-11-azatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6-triene
CID 162991085
4,5,17-trimethoxy-11-azatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6,13,15-pentaene
CID 5317075
4,5,16,17-tetramethoxy-12,24-diphenyl-10,12,22,24-tetrazahexacyclo[11.11.0.01,10.02,7.013,22.014,19]tetracosa-2,4,6,14,16,18-hexaene-11,23-dione
CID 101079633
1-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)azepan-2-one
CID 67904387
1,1-dichloro-9b-(1-chloroethyl)-7,8-dimethoxy-4,5-dihydroazeto[2,1-a]isoquinolin-2-one
CID 11793180
(12S)-4,5-dimethoxy-1-[(4-methoxyphenyl)methyl]-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione
CID 102208528

Frequently Asked Questions

What is the IUPAC name of (1R,14S,15R,16S)-15-(aminomethyl)-4,5-dimethoxy-16-methyl-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2,4,6-trien-12-one?
The IUPAC name of (1R,14S,15R,16S)-15-(aminomethyl)-4,5-dimethoxy-16-methyl-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2,4,6-trien-12-one (CID 71730310) is (1R,14S,15R,16S)-15-(aminomethyl)-4,5-dimethoxy-16-methyl-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2,4,6-trien-12-one.
What is the SMILES notation for (1R,14S,15R,16S)-15-(aminomethyl)-4,5-dimethoxy-16-methyl-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2,4,6-trien-12-one?
The canonical SMILES for (1R,14S,15R,16S)-15-(aminomethyl)-4,5-dimethoxy-16-methyl-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2,4,6-trien-12-one is COc1cc2c(cc1OC)[C@@]13C[C@H](C)[C@@H](CN)[C@@H]1CC(=O)N3CCC2.
What is the InChIKey of (1R,14S,15R,16S)-15-(aminomethyl)-4,5-dimethoxy-16-methyl-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2,4,6-trien-12-one?
The InChIKey is YZKMUTSFROLUGV-OZONBXFNSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-12-10-20-15-8-18(25-3)17(24-2)7-13(15)5-4-6-22(20)19(23)9-16(20)14(12)11-21/h7-8,12,14,16H,4-6,9-11,21H2,1-3H3/t12-,14+,16-,20-/m0/s1.
What are the key properties of (1R,14S,15R,16S)-15-(aminomethyl)-4,5-dimethoxy-16-methyl-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2,4,6-trien-12-one?
(1R,14S,15R,16S)-15-(aminomethyl)-4,5-dimethoxy-16-methyl-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2,4,6-trien-12-one has a molecular weight of 344.46 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,14S,15R,16S)-15-(aminomethyl)-4,5-dimethoxy-16-methyl-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2,4,6-trien-12-one is sourced from PubChem (CID 71730310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).