(6aR,10aR)-N-ethyl-7-methyl-N-(2-methyl-4-pyridin-4-ylbutyl)-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;hydroiodide

C31H43IN4O — CID 70365443

IUPAC(6aR,10aR)-N-ethyl-7-methyl-N-(2-methyl-4-pyridin-4-ylbutyl)-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;hydroiodide
SMILESCCN(CC(C)CCc1ccncc1)C(=O)C1C[C@@H]2c3cccc4c3c(cn4C(C)C)C[C@H]2N(C)C1.I
InChIInChI=1S/C31H42N4O.HI/c1-6-34(18-22(4)10-11-23-12-14-32-15-13-23)31(36)25-16-27-26-8-7-9-28-30(26)24(20-35(28)21(2)3)17-29(27)33(5)19-25;/h7-9,12-15,20-22,25,27,29H,6,10-11,16-19H2,1-5H3;1H/t22?,25?,27-,29-;/m1./s1
InChIKeyQANDGSJDNQSRGE-NDBBZIEYSA-N
MW614.62 g/mol
LogP6.31
Rot. Bonds8

About (6aR,10aR)-N-ethyl-7-methyl-N-(2-methyl-4-pyridin-4-ylbutyl)-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;hydroiodide

(6aR,10aR)-N-ethyl-7-methyl-N-(2-methyl-4-pyridin-4-ylbutyl)-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;hydroiodide (PubChem CID 70365443) has the molecular formula C31H43IN4O and a molecular weight of 614.62 g/mol. Its IUPAC name is (6aR,10aR)-N-ethyl-7-methyl-N-(2-methyl-4-pyridin-4-ylbutyl)-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;hydroiodide.

Molecular Properties

Compound Name(6aR,10aR)-N-ethyl-7-methyl-N-(2-methyl-4-pyridin-4-ylbutyl)-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;hydroiodide
PubChem CID70365443
Molecular FormulaC31H43IN4O
Molecular Weight614.62 g/mol
Exact Mass614.25
IUPAC Name(6aR,10aR)-N-ethyl-7-methyl-N-(2-methyl-4-pyridin-4-ylbutyl)-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;hydroiodide
SMILESCCN(CC(C)CCc1ccncc1)C(=O)C1C[C@@H]2c3cccc4c3c(cn4C(C)C)C[C@H]2N(C)C1.I
InChIInChI=1S/C31H42N4O.HI/c1-6-34(18-22(4)10-11-23-12-14-32-15-13-23)31(36)25-16-27-26-8-7-9-28-30(26)24(20-35(28)21(2)3)17-29(27)33(5)19-25;/h7-9,12-15,20-22,25,27,29H,6,10-11,16-19H2,1-5H3;1H/t22?,25?,27-,29-;/m1./s1
InChIKeyQANDGSJDNQSRGE-NDBBZIEYSA-N
XLogP6.31
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.62
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6aR,10aR)-N-ethyl-7-methyl-N-(2-methyl-4-pyridin-4-ylbutyl)-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;hydroiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-N-ethyl-7-methyl-N-(2-methyl-4-pyridin-4-ylbutyl)-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;hydroiodide?
The IUPAC name of (6aR,10aR)-N-ethyl-7-methyl-N-(2-methyl-4-pyridin-4-ylbutyl)-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;hydroiodide (CID 70365443) is (6aR,10aR)-N-ethyl-7-methyl-N-(2-methyl-4-pyridin-4-ylbutyl)-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;hydroiodide.
What is the SMILES notation for (6aR,10aR)-N-ethyl-7-methyl-N-(2-methyl-4-pyridin-4-ylbutyl)-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;hydroiodide?
The canonical SMILES for (6aR,10aR)-N-ethyl-7-methyl-N-(2-methyl-4-pyridin-4-ylbutyl)-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;hydroiodide is CCN(CC(C)CCc1ccncc1)C(=O)C1C[C@@H]2c3cccc4c3c(cn4C(C)C)C[C@H]2N(C)C1.I.
What is the InChIKey of (6aR,10aR)-N-ethyl-7-methyl-N-(2-methyl-4-pyridin-4-ylbutyl)-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;hydroiodide?
The InChIKey is QANDGSJDNQSRGE-NDBBZIEYSA-N. The full InChI is InChI=1S/C31H42N4O.HI/c1-6-34(18-22(4)10-11-23-12-14-32-15-13-23)31(36)25-16-27-26-8-7-9-28-30(26)24(20-35(28)21(2)3)17-29(27)33(5)19-25;/h7-9,12-15,20-22,25,27,29H,6,10-11,16-19H2,1-5H3;1H/t22?,25?,27-,29-;/m1./s1.
What are the key properties of (6aR,10aR)-N-ethyl-7-methyl-N-(2-methyl-4-pyridin-4-ylbutyl)-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;hydroiodide?
(6aR,10aR)-N-ethyl-7-methyl-N-(2-methyl-4-pyridin-4-ylbutyl)-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;hydroiodide has a molecular weight of 614.62 g/mol, XLogP of 6.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-N-ethyl-7-methyl-N-(2-methyl-4-pyridin-4-ylbutyl)-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;hydroiodide is sourced from PubChem (CID 70365443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).