[(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 4-methoxycyclohexane-1-carboxylate

C24H30N2O3 — CID 10715651

IUPAC[(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 4-methoxycyclohexane-1-carboxylate
SMILESCOC1CCC(C(=O)OCC2=C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)CC1
InChIInChI=1S/C24H30N2O3/c1-26-13-15(14-29-24(27)16-6-8-18(28-2)9-7-16)10-20-19-4-3-5-21-23(19)17(12-25-21)11-22(20)26/h3-5,10,12,16,18,20,22,25H,6-9,11,13-14H2,1-2H3/t16?,18?,20-,22-/m1/s1
InChIKeyURYWDKUIRABTHD-VMPMBQFTSA-N
MW394.52 g/mol
LogP3.80
Rot. Bonds4

About [(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 4-methoxycyclohexane-1-carboxylate

[(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 4-methoxycyclohexane-1-carboxylate (PubChem CID 10715651) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is [(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 4-methoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name[(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 4-methoxycyclohexane-1-carboxylate
PubChem CID10715651
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name[(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 4-methoxycyclohexane-1-carboxylate
SMILESCOC1CCC(C(=O)OCC2=C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)CC1
InChIInChI=1S/C24H30N2O3/c1-26-13-15(14-29-24(27)16-6-8-18(28-2)9-7-16)10-20-19-4-3-5-21-23(19)17(12-25-21)11-22(20)26/h3-5,10,12,16,18,20,22,25H,6-9,11,13-14H2,1-2H3/t16?,18?,20-,22-/m1/s1
InChIKeyURYWDKUIRABTHD-VMPMBQFTSA-N
XLogP3.80
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 4-methoxycyclohexane-1-carboxylate?
The IUPAC name of [(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 4-methoxycyclohexane-1-carboxylate (CID 10715651) is [(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 4-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for [(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 4-methoxycyclohexane-1-carboxylate?
The canonical SMILES for [(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 4-methoxycyclohexane-1-carboxylate is COC1CCC(C(=O)OCC2=C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)CC1.
What is the InChIKey of [(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 4-methoxycyclohexane-1-carboxylate?
The InChIKey is URYWDKUIRABTHD-VMPMBQFTSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-26-13-15(14-29-24(27)16-6-8-18(28-2)9-7-16)10-20-19-4-3-5-21-23(19)17(12-25-21)11-22(20)26/h3-5,10,12,16,18,20,22,25H,6-9,11,13-14H2,1-2H3/t16?,18?,20-,22-/m1/s1.
What are the key properties of [(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 4-methoxycyclohexane-1-carboxylate?
[(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 4-methoxycyclohexane-1-carboxylate has a molecular weight of 394.52 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 4-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 10715651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).