methyl (6aR,9S)-5-(morpholin-4-ylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate

C24H31N3O3 — CID 57227232

IUPACmethyl (6aR,9S)-5-(morpholin-4-ylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
SMILESC=CCN1C[C@@H](C(=O)OC)CC2c3cccc4[nH]c(CN5CCOCC5)c(c34)C[C@H]21
InChIInChI=1S/C24H31N3O3/c1-3-7-27-14-16(24(28)29-2)12-18-17-5-4-6-20-23(17)19(13-22(18)27)21(25-20)15-26-8-10-30-11-9-26/h3-6,16,18,22,25H,1,7-15H2,2H3/t16-,18?,22+/m0/s1
InChIKeyXVRGHQAAOCMOIJ-DGNGOZCVSA-N
MW409.53 g/mol
LogP2.69
Rot. Bonds5

About methyl (6aR,9S)-5-(morpholin-4-ylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate

methyl (6aR,9S)-5-(morpholin-4-ylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate (PubChem CID 57227232) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is methyl (6aR,9S)-5-(morpholin-4-ylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate.

Molecular Properties

Compound Namemethyl (6aR,9S)-5-(morpholin-4-ylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
PubChem CID57227232
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Namemethyl (6aR,9S)-5-(morpholin-4-ylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
SMILESC=CCN1C[C@@H](C(=O)OC)CC2c3cccc4[nH]c(CN5CCOCC5)c(c34)C[C@H]21
InChIInChI=1S/C24H31N3O3/c1-3-7-27-14-16(24(28)29-2)12-18-17-5-4-6-20-23(17)19(13-22(18)27)21(25-20)15-26-8-10-30-11-9-26/h3-6,16,18,22,25H,1,7-15H2,2H3/t16-,18?,22+/m0/s1
InChIKeyXVRGHQAAOCMOIJ-DGNGOZCVSA-N
XLogP2.69
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (6aR,9S)-5-(morpholin-4-ylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (6aR,9S)-5-(morpholin-4-ylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate?
The IUPAC name of methyl (6aR,9S)-5-(morpholin-4-ylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate (CID 57227232) is methyl (6aR,9S)-5-(morpholin-4-ylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate.
What is the SMILES notation for methyl (6aR,9S)-5-(morpholin-4-ylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate?
The canonical SMILES for methyl (6aR,9S)-5-(morpholin-4-ylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate is C=CCN1C[C@@H](C(=O)OC)CC2c3cccc4[nH]c(CN5CCOCC5)c(c34)C[C@H]21.
What is the InChIKey of methyl (6aR,9S)-5-(morpholin-4-ylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate?
The InChIKey is XVRGHQAAOCMOIJ-DGNGOZCVSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-3-7-27-14-16(24(28)29-2)12-18-17-5-4-6-20-23(17)19(13-22(18)27)21(25-20)15-26-8-10-30-11-9-26/h3-6,16,18,22,25H,1,7-15H2,2H3/t16-,18?,22+/m0/s1.
What are the key properties of methyl (6aR,9S)-5-(morpholin-4-ylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate?
methyl (6aR,9S)-5-(morpholin-4-ylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate has a molecular weight of 409.53 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6aR,9S)-5-(morpholin-4-ylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate is sourced from PubChem (CID 57227232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).