(6aR,9R)-7-methyl-9-[(3-methyl-5-phenylpyrazol-1-yl)methyl]-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline

C26H28N4 — CID 3074674

IUPAC(6aR,9R)-7-methyl-9-[(3-methyl-5-phenylpyrazol-1-yl)methyl]-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
SMILESCc1cc(-c2ccccc2)n(C[C@@H]2CC3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)n1
InChIInChI=1S/C26H28N4/c1-17-11-24(19-7-4-3-5-8-19)30(28-17)16-18-12-22-21-9-6-10-23-26(21)20(14-27-23)13-25(22)29(2)15-18/h3-11,14,18,22,25,27H,12-13,15-16H2,1-2H3/t18-,22?,25-/m1/s1
InChIKeyMBVQCJLNLOEURZ-LCLGPDGMSA-N
MW396.54 g/mol
LogP5.00
Rot. Bonds3

About (6aR,9R)-7-methyl-9-[(3-methyl-5-phenylpyrazol-1-yl)methyl]-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline

(6aR,9R)-7-methyl-9-[(3-methyl-5-phenylpyrazol-1-yl)methyl]-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline (PubChem CID 3074674) has the molecular formula C26H28N4 and a molecular weight of 396.54 g/mol. Its IUPAC name is (6aR,9R)-7-methyl-9-[(3-methyl-5-phenylpyrazol-1-yl)methyl]-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline.

Molecular Properties

Compound Name(6aR,9R)-7-methyl-9-[(3-methyl-5-phenylpyrazol-1-yl)methyl]-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
PubChem CID3074674
Molecular FormulaC26H28N4
Molecular Weight396.54 g/mol
Exact Mass396.23
IUPAC Name(6aR,9R)-7-methyl-9-[(3-methyl-5-phenylpyrazol-1-yl)methyl]-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
SMILESCc1cc(-c2ccccc2)n(C[C@@H]2CC3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)n1
InChIInChI=1S/C26H28N4/c1-17-11-24(19-7-4-3-5-8-19)30(28-17)16-18-12-22-21-9-6-10-23-26(21)20(14-27-23)13-25(22)29(2)15-18/h3-11,14,18,22,25,27H,12-13,15-16H2,1-2H3/t18-,22?,25-/m1/s1
InChIKeyMBVQCJLNLOEURZ-LCLGPDGMSA-N
XLogP5.00
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.54
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6aR,9R)-7-methyl-9-[(3-methyl-5-phenylpyrazol-1-yl)methyl]-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-7-methyl-9-[(3-methyl-5-phenylpyrazol-1-yl)methyl]-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline?
The IUPAC name of (6aR,9R)-7-methyl-9-[(3-methyl-5-phenylpyrazol-1-yl)methyl]-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline (CID 3074674) is (6aR,9R)-7-methyl-9-[(3-methyl-5-phenylpyrazol-1-yl)methyl]-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline.
What is the SMILES notation for (6aR,9R)-7-methyl-9-[(3-methyl-5-phenylpyrazol-1-yl)methyl]-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline?
The canonical SMILES for (6aR,9R)-7-methyl-9-[(3-methyl-5-phenylpyrazol-1-yl)methyl]-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline is Cc1cc(-c2ccccc2)n(C[C@@H]2CC3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)n1.
What is the InChIKey of (6aR,9R)-7-methyl-9-[(3-methyl-5-phenylpyrazol-1-yl)methyl]-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline?
The InChIKey is MBVQCJLNLOEURZ-LCLGPDGMSA-N. The full InChI is InChI=1S/C26H28N4/c1-17-11-24(19-7-4-3-5-8-19)30(28-17)16-18-12-22-21-9-6-10-23-26(21)20(14-27-23)13-25(22)29(2)15-18/h3-11,14,18,22,25,27H,12-13,15-16H2,1-2H3/t18-,22?,25-/m1/s1.
What are the key properties of (6aR,9R)-7-methyl-9-[(3-methyl-5-phenylpyrazol-1-yl)methyl]-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline?
(6aR,9R)-7-methyl-9-[(3-methyl-5-phenylpyrazol-1-yl)methyl]-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline has a molecular weight of 396.54 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-7-methyl-9-[(3-methyl-5-phenylpyrazol-1-yl)methyl]-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline is sourced from PubChem (CID 3074674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).