(1R,9S)-11-[[3-(4-morpholin-4-yl-4-oxobutyl)indol-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C28H34N4O3 — CID 99981061

IUPAC(1R,9S)-11-[[3-(4-morpholin-4-yl-4-oxobutyl)indol-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(CCCc1cn(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c2ccccc12)N1CCOCC1
InChIInChI=1S/C28H34N4O3/c33-27(30-11-13-35-14-12-30)9-3-5-22-19-31(26-7-2-1-6-24(22)26)20-29-16-21-15-23(18-29)25-8-4-10-28(34)32(25)17-21/h1-2,4,6-8,10,19,21,23H,3,5,9,11-18,20H2/t21-,23+/m0/s1
InChIKeyWEROGHWYOMMSTN-JTHBVZDNSA-N
MW474.61 g/mol
LogP3.06
Rot. Bonds6

About (1R,9S)-11-[[3-(4-morpholin-4-yl-4-oxobutyl)indol-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-[[3-(4-morpholin-4-yl-4-oxobutyl)indol-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 99981061) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is (1R,9S)-11-[[3-(4-morpholin-4-yl-4-oxobutyl)indol-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-[[3-(4-morpholin-4-yl-4-oxobutyl)indol-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID99981061
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Name(1R,9S)-11-[[3-(4-morpholin-4-yl-4-oxobutyl)indol-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(CCCc1cn(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c2ccccc12)N1CCOCC1
InChIInChI=1S/C28H34N4O3/c33-27(30-11-13-35-14-12-30)9-3-5-22-19-31(26-7-2-1-6-24(22)26)20-29-16-21-15-23(18-29)25-8-4-10-28(34)32(25)17-21/h1-2,4,6-8,10,19,21,23H,3,5,9,11-18,20H2/t21-,23+/m0/s1
InChIKeyWEROGHWYOMMSTN-JTHBVZDNSA-N
XLogP3.06
TPSA59.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,9S)-11-[[3-(4-morpholin-4-yl-4-oxobutyl)indol-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

1-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethane-1,2-dione
CID 43957346
11-[3-[1-(2-methoxyethyl)indol-3-yl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163089400
11-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171157233
(1S)-11-(4-aminobutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 131664850
11-(3-phenylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3556996
(1R,9S)-11-(3-phenylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6546067
N-benzyl-5-oxo-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pentanamide
CID 45369902
(1S,9R)-11-(3-aminopropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 907523
(1R,9S)-11-(3-aminopropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40650581
(1S,9R)-11-[3-(oxazinan-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 46998992
11-[11-(1,4-dioxan-2-yl)undecanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3358938
11-(naphthalene-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084370

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-[[3-(4-morpholin-4-yl-4-oxobutyl)indol-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-[[3-(4-morpholin-4-yl-4-oxobutyl)indol-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 99981061) is (1R,9S)-11-[[3-(4-morpholin-4-yl-4-oxobutyl)indol-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-[[3-(4-morpholin-4-yl-4-oxobutyl)indol-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-[[3-(4-morpholin-4-yl-4-oxobutyl)indol-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(CCCc1cn(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c2ccccc12)N1CCOCC1.
What is the InChIKey of (1R,9S)-11-[[3-(4-morpholin-4-yl-4-oxobutyl)indol-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is WEROGHWYOMMSTN-JTHBVZDNSA-N. The full InChI is InChI=1S/C28H34N4O3/c33-27(30-11-13-35-14-12-30)9-3-5-22-19-31(26-7-2-1-6-24(22)26)20-29-16-21-15-23(18-29)25-8-4-10-28(34)32(25)17-21/h1-2,4,6-8,10,19,21,23H,3,5,9,11-18,20H2/t21-,23+/m0/s1.
What are the key properties of (1R,9S)-11-[[3-(4-morpholin-4-yl-4-oxobutyl)indol-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-[[3-(4-morpholin-4-yl-4-oxobutyl)indol-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 474.61 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-[[3-(4-morpholin-4-yl-4-oxobutyl)indol-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 99981061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).