(1R,9S)-5-[[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H34N4O3 — CID 175645800

IUPAC(1R,9S)-5-[[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCNCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(CN3C[C@H]4CC[C@@H](C3)C4OC)c(=O)n1C2
InChIInChI=1S/C23H34N4O3/c1-24-8-21(28)26-9-15-7-19(14-26)20-6-5-18(23(29)27(20)10-15)13-25-11-16-3-4-17(12-25)22(16)30-2/h5-6,15-17,19,22,24H,3-4,7-14H2,1-2H3/t15-,16-,17+,19+,22?/m0/s1
InChIKeySXPCOTYBTZNKRU-IXRZESEWSA-N
MW414.55 g/mol
LogP0.87
Rot. Bonds5

About (1R,9S)-5-[[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-[[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 175645800) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is (1R,9S)-5-[[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-5-[[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID175645800
Molecular FormulaC23H34N4O3
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC Name(1R,9S)-5-[[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCNCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(CN3C[C@H]4CC[C@@H](C3)C4OC)c(=O)n1C2
InChIInChI=1S/C23H34N4O3/c1-24-8-21(28)26-9-15-7-19(14-26)20-6-5-18(23(29)27(20)10-15)13-25-11-16-3-4-17(12-25)22(16)30-2/h5-6,15-17,19,22,24H,3-4,7-14H2,1-2H3/t15-,16-,17+,19+,22?/m0/s1
InChIKeySXPCOTYBTZNKRU-IXRZESEWSA-N
XLogP0.87
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,9S)-5-[[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9S)-5-[[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172897137
(1S,9R)-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 164643740
acetic acid;methyl (3S)-3-amino-4-oxo-4-[(1R,9S)-6-oxo-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanoate
CID 172910925
(1R,9S)-11-[(2S)-2-aminopropanoyl]-5-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175644644
(1R,9S)-5-[(4-ethylpiperazin-1-yl)methyl]-11-[(2S)-oxolane-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176500226
(1R,9S)-5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-11-(2-methylpyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175643410
formic acid;(1R,9S)-11-[2-(2-oxo-1-pyridinyl)acetyl]-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172909935
N-[11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-(4-methoxyphenyl)acetamide
CID 5005091
(1R,9S)-5-(pyrrolidin-1-ylmethyl)-11-[4-(1,2,4-triazol-1-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172670855
N-[11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]cyclohexanecarboxamide
CID 74699980
N-[(1R,9R)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]cyclohexanecarboxamide
CID 162813366
(1R,9S)-5-[[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]-11-[(1-methylpyrazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176504967

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-[[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-5-[[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 175645800) is (1R,9S)-5-[[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-5-[[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-5-[[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CNCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(CN3C[C@H]4CC[C@@H](C3)C4OC)c(=O)n1C2.
What is the InChIKey of (1R,9S)-5-[[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is SXPCOTYBTZNKRU-IXRZESEWSA-N. The full InChI is InChI=1S/C23H34N4O3/c1-24-8-21(28)26-9-15-7-19(14-26)20-6-5-18(23(29)27(20)10-15)13-25-11-16-3-4-17(12-25)22(16)30-2/h5-6,15-17,19,22,24H,3-4,7-14H2,1-2H3/t15-,16-,17+,19+,22?/m0/s1.
What are the key properties of (1R,9S)-5-[[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-5-[[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 414.55 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-[[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 175645800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).