(1S,9R)-12-[(6-methoxy-1-methylindol-3-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

C21H24N4O — CID 95801824

IUPAC(1S,9R)-12-[(6-methoxy-1-methylindol-3-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCOc1ccc2c(CN3[C@@H]4CC[C@H]3c3cnc(C)nc3C4)cn(C)c2c1
InChIInChI=1S/C21H24N4O/c1-13-22-10-18-19(23-13)8-15-4-7-20(18)25(15)12-14-11-24(2)21-9-16(26-3)5-6-17(14)21/h5-6,9-11,15,20H,4,7-8,12H2,1-3H3/t15-,20+/m1/s1
InChIKeyQAQYKTIZEKBOIM-QRWLVFNGSA-N
MW348.45 g/mol
LogP3.55
Rot. Bonds3

About (1S,9R)-12-[(6-methoxy-1-methylindol-3-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

(1S,9R)-12-[(6-methoxy-1-methylindol-3-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 95801824) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is (1S,9R)-12-[(6-methoxy-1-methylindol-3-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name(1S,9R)-12-[(6-methoxy-1-methylindol-3-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
PubChem CID95801824
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name(1S,9R)-12-[(6-methoxy-1-methylindol-3-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCOc1ccc2c(CN3[C@@H]4CC[C@H]3c3cnc(C)nc3C4)cn(C)c2c1
InChIInChI=1S/C21H24N4O/c1-13-22-10-18-19(23-13)8-15-4-7-20(18)25(15)12-14-11-24(2)21-9-16(26-3)5-6-17(14)21/h5-6,9-11,15,20H,4,7-8,12H2,1-3H3/t15-,20+/m1/s1
InChIKeyQAQYKTIZEKBOIM-QRWLVFNGSA-N
XLogP3.55
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,9R)-12-[(6-methoxy-1-methylindol-3-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene with MolForge

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Related Compounds

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CID 12213273
2-Aminoquinazoline 7
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CID 5330307
2-Aminoquinazoline 9
CID 5330308
N-[4-(3-aminopyrrolidin-1-yl)phenyl]-8-cyclopentyl-7-methoxyquinazolin-2-amine
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2-Aminoquinazoline 18
CID 5330316
5-[(1E)-(methoxyimino)methyl]-6-(quinolin-7-yloxy)pyrimidin-4-amine
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CID 44236916
Benzo[c][2,7]naphthyridine, 21
CID 44236918
N,N-Dimethyl-3-(4-(3-(4-quinolinyl)pyrazolo(1,5-a)pyrimidin-6-yl)phenoxy)-1-propanamine
CID 50997749
5-[[1-[(1-Methylimidazol-2-yl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine
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CID 457336

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-12-[(6-methoxy-1-methylindol-3-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The IUPAC name of (1S,9R)-12-[(6-methoxy-1-methylindol-3-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 95801824) is (1S,9R)-12-[(6-methoxy-1-methylindol-3-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for (1S,9R)-12-[(6-methoxy-1-methylindol-3-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The canonical SMILES for (1S,9R)-12-[(6-methoxy-1-methylindol-3-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is COc1ccc2c(CN3[C@@H]4CC[C@H]3c3cnc(C)nc3C4)cn(C)c2c1.
What is the InChIKey of (1S,9R)-12-[(6-methoxy-1-methylindol-3-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The InChIKey is QAQYKTIZEKBOIM-QRWLVFNGSA-N. The full InChI is InChI=1S/C21H24N4O/c1-13-22-10-18-19(23-13)8-15-4-7-20(18)25(15)12-14-11-24(2)21-9-16(26-3)5-6-17(14)21/h5-6,9-11,15,20H,4,7-8,12H2,1-3H3/t15-,20+/m1/s1.
What are the key properties of (1S,9R)-12-[(6-methoxy-1-methylindol-3-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
(1S,9R)-12-[(6-methoxy-1-methylindol-3-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 348.45 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-12-[(6-methoxy-1-methylindol-3-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 95801824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).