[(6aR,9R,10aR)-9-[3-(dimethylamino)propylcarbamoyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] N-ethylmethanimidate

C26H37N5O2 — CID 59841565

IUPAC[(6aR,9R,10aR)-9-[3-(dimethylamino)propylcarbamoyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] N-ethylmethanimidate
SMILESC=CCN1C[C@H](C(=O)NCCCN(C)C)C[C@@H]2c3cccc4c3c(cn4O/C=N/CC)C[C@H]21
InChIInChI=1S/C26H37N5O2/c1-5-12-30-16-20(26(32)28-11-8-13-29(3)4)14-22-21-9-7-10-23-25(21)19(15-24(22)30)17-31(23)33-18-27-6-2/h5,7,9-10,17-18,20,22,24H,1,6,8,11-16H2,2-4H3,(H,28,32)/b27-18+/t20-,22-,24-/m1/s1
InChIKeyNOZWSRIEKDJXIQ-BJYNRPNNSA-N
MW451.62 g/mol
LogP2.70
Rot. Bonds10

About [(6aR,9R,10aR)-9-[3-(dimethylamino)propylcarbamoyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] N-ethylmethanimidate

[(6aR,9R,10aR)-9-[3-(dimethylamino)propylcarbamoyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] N-ethylmethanimidate (PubChem CID 59841565) has the molecular formula C26H37N5O2 and a molecular weight of 451.62 g/mol. Its IUPAC name is [(6aR,9R,10aR)-9-[3-(dimethylamino)propylcarbamoyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] N-ethylmethanimidate.

Molecular Properties

Compound Name[(6aR,9R,10aR)-9-[3-(dimethylamino)propylcarbamoyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] N-ethylmethanimidate
PubChem CID59841565
Molecular FormulaC26H37N5O2
Molecular Weight451.62 g/mol
Exact Mass451.29
IUPAC Name[(6aR,9R,10aR)-9-[3-(dimethylamino)propylcarbamoyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] N-ethylmethanimidate
SMILESC=CCN1C[C@H](C(=O)NCCCN(C)C)C[C@@H]2c3cccc4c3c(cn4O/C=N/CC)C[C@H]21
InChIInChI=1S/C26H37N5O2/c1-5-12-30-16-20(26(32)28-11-8-13-29(3)4)14-22-21-9-7-10-23-25(21)19(15-24(22)30)17-31(23)33-18-27-6-2/h5,7,9-10,17-18,20,22,24H,1,6,8,11-16H2,2-4H3,(H,28,32)/b27-18+/t20-,22-,24-/m1/s1
InChIKeyNOZWSRIEKDJXIQ-BJYNRPNNSA-N
XLogP2.70
TPSA62.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.62
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(6aR,9R,10aR)-9-[3-(dimethylamino)propylcarbamoyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] N-ethylmethanimidate?
The IUPAC name of [(6aR,9R,10aR)-9-[3-(dimethylamino)propylcarbamoyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] N-ethylmethanimidate (CID 59841565) is [(6aR,9R,10aR)-9-[3-(dimethylamino)propylcarbamoyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] N-ethylmethanimidate.
What is the SMILES notation for [(6aR,9R,10aR)-9-[3-(dimethylamino)propylcarbamoyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] N-ethylmethanimidate?
The canonical SMILES for [(6aR,9R,10aR)-9-[3-(dimethylamino)propylcarbamoyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] N-ethylmethanimidate is C=CCN1C[C@H](C(=O)NCCCN(C)C)C[C@@H]2c3cccc4c3c(cn4O/C=N/CC)C[C@H]21.
What is the InChIKey of [(6aR,9R,10aR)-9-[3-(dimethylamino)propylcarbamoyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] N-ethylmethanimidate?
The InChIKey is NOZWSRIEKDJXIQ-BJYNRPNNSA-N. The full InChI is InChI=1S/C26H37N5O2/c1-5-12-30-16-20(26(32)28-11-8-13-29(3)4)14-22-21-9-7-10-23-25(21)19(15-24(22)30)17-31(23)33-18-27-6-2/h5,7,9-10,17-18,20,22,24H,1,6,8,11-16H2,2-4H3,(H,28,32)/b27-18+/t20-,22-,24-/m1/s1.
What are the key properties of [(6aR,9R,10aR)-9-[3-(dimethylamino)propylcarbamoyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] N-ethylmethanimidate?
[(6aR,9R,10aR)-9-[3-(dimethylamino)propylcarbamoyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] N-ethylmethanimidate has a molecular weight of 451.62 g/mol, XLogP of 2.70, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,9R,10aR)-9-[3-(dimethylamino)propylcarbamoyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] N-ethylmethanimidate is sourced from PubChem (CID 59841565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).