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

C27H34N4O — CID 54341112

IUPAC(6aR)-9-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
SMILESCOc1ccc(N2CCN(CC3CC4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)CC2)cc1
InChIInChI=1S/C27H34N4O/c1-29-17-19(14-24-23-4-3-5-25-27(23)20(16-28-25)15-26(24)29)18-30-10-12-31(13-11-30)21-6-8-22(32-2)9-7-21/h3-9,16,19,24,26,28H,10-15,17-18H2,1-2H3/t19?,24?,26-/m1/s1
InChIKeyTZAGFHFRNZSDBY-CFSSFWDRSA-N
MW430.60 g/mol
LogP3.96
Rot. Bonds4

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

(6aR)-9-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline (PubChem CID 54341112) has the molecular formula C27H34N4O and a molecular weight of 430.60 g/mol. Its IUPAC name is (6aR)-9-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline.

Molecular Properties

Compound Name(6aR)-9-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
PubChem CID54341112
Molecular FormulaC27H34N4O
Molecular Weight430.60 g/mol
Exact Mass430.27
IUPAC Name(6aR)-9-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
SMILESCOc1ccc(N2CCN(CC3CC4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)CC2)cc1
InChIInChI=1S/C27H34N4O/c1-29-17-19(14-24-23-4-3-5-25-27(23)20(16-28-25)15-26(24)29)18-30-10-12-31(13-11-30)21-6-8-22(32-2)9-7-21/h3-9,16,19,24,26,28H,10-15,17-18H2,1-2H3/t19?,24?,26-/m1/s1
InChIKeyTZAGFHFRNZSDBY-CFSSFWDRSA-N
XLogP3.96
TPSA34.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (6aR)-9-[[4-(4-methoxyphenyl)piperazin-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)-9-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline?
The IUPAC name of (6aR)-9-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline (CID 54341112) is (6aR)-9-[[4-(4-methoxyphenyl)piperazin-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)-9-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline?
The canonical SMILES for (6aR)-9-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline is COc1ccc(N2CCN(CC3CC4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)CC2)cc1.
What is the InChIKey of (6aR)-9-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline?
The InChIKey is TZAGFHFRNZSDBY-CFSSFWDRSA-N. The full InChI is InChI=1S/C27H34N4O/c1-29-17-19(14-24-23-4-3-5-25-27(23)20(16-28-25)15-26(24)29)18-30-10-12-31(13-11-30)21-6-8-22(32-2)9-7-21/h3-9,16,19,24,26,28H,10-15,17-18H2,1-2H3/t19?,24?,26-/m1/s1.
What are the key properties of (6aR)-9-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline?
(6aR)-9-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline has a molecular weight of 430.60 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-9-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline is sourced from PubChem (CID 54341112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).