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

C33H38N4 — CID 70119202

IUPAC(6aR,9S,10aR)-9-[(4-benzhydrylpiperazin-1-yl)methyl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
SMILESCN1C[C@H](CN2CCN(C(c3ccccc3)c3ccccc3)CC2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C33H38N4/c1-35-22-24(19-29-28-13-8-14-30-32(28)27(21-34-30)20-31(29)35)23-36-15-17-37(18-16-36)33(25-9-4-2-5-10-25)26-11-6-3-7-12-26/h2-14,21,24,29,31,33-34H,15-20,22-23H2,1H3/t24-,29-,31-/m1/s1
InChIKeyQEUPKSIGEGYOEP-FGPAUOPCSA-N
MW490.70 g/mol
LogP5.54
Rot. Bonds5

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

(6aR,9S,10aR)-9-[(4-benzhydrylpiperazin-1-yl)methyl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline (PubChem CID 70119202) has the molecular formula C33H38N4 and a molecular weight of 490.70 g/mol. Its IUPAC name is (6aR,9S,10aR)-9-[(4-benzhydrylpiperazin-1-yl)methyl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline.

Molecular Properties

Compound Name(6aR,9S,10aR)-9-[(4-benzhydrylpiperazin-1-yl)methyl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
PubChem CID70119202
Molecular FormulaC33H38N4
Molecular Weight490.70 g/mol
Exact Mass490.31
IUPAC Name(6aR,9S,10aR)-9-[(4-benzhydrylpiperazin-1-yl)methyl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
SMILESCN1C[C@H](CN2CCN(C(c3ccccc3)c3ccccc3)CC2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C33H38N4/c1-35-22-24(19-29-28-13-8-14-30-32(28)27(21-34-30)20-31(29)35)23-36-15-17-37(18-16-36)33(25-9-4-2-5-10-25)26-11-6-3-7-12-26/h2-14,21,24,29,31,33-34H,15-20,22-23H2,1H3/t24-,29-,31-/m1/s1
InChIKeyQEUPKSIGEGYOEP-FGPAUOPCSA-N
XLogP5.54
TPSA25.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.70
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6aR,9S,10aR)-9-[(4-benzhydrylpiperazin-1-yl)methyl]-7-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,9S,10aR)-9-[(4-benzhydrylpiperazin-1-yl)methyl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline?
The IUPAC name of (6aR,9S,10aR)-9-[(4-benzhydrylpiperazin-1-yl)methyl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline (CID 70119202) is (6aR,9S,10aR)-9-[(4-benzhydrylpiperazin-1-yl)methyl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline.
What is the SMILES notation for (6aR,9S,10aR)-9-[(4-benzhydrylpiperazin-1-yl)methyl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline?
The canonical SMILES for (6aR,9S,10aR)-9-[(4-benzhydrylpiperazin-1-yl)methyl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline is CN1C[C@H](CN2CCN(C(c3ccccc3)c3ccccc3)CC2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.
What is the InChIKey of (6aR,9S,10aR)-9-[(4-benzhydrylpiperazin-1-yl)methyl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline?
The InChIKey is QEUPKSIGEGYOEP-FGPAUOPCSA-N. The full InChI is InChI=1S/C33H38N4/c1-35-22-24(19-29-28-13-8-14-30-32(28)27(21-34-30)20-31(29)35)23-36-15-17-37(18-16-36)33(25-9-4-2-5-10-25)26-11-6-3-7-12-26/h2-14,21,24,29,31,33-34H,15-20,22-23H2,1H3/t24-,29-,31-/m1/s1.
What are the key properties of (6aR,9S,10aR)-9-[(4-benzhydrylpiperazin-1-yl)methyl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline?
(6aR,9S,10aR)-9-[(4-benzhydrylpiperazin-1-yl)methyl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline has a molecular weight of 490.70 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9S,10aR)-9-[(4-benzhydrylpiperazin-1-yl)methyl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline is sourced from PubChem (CID 70119202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).