(6aR,9R)-N,N-diethyl-7-methyl-4-(oxane-4-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide

C26H33N3O3 — CID 170763706

IUPAC(6aR,9R)-N,N-diethyl-7-methyl-4-(oxane-4-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C=C2c3cccc4c3c(cn4C(=O)C3CCOCC3)C[C@H]2N(C)C1
InChIInChI=1S/C26H33N3O3/c1-4-28(5-2)25(30)19-13-21-20-7-6-8-22-24(20)18(14-23(21)27(3)15-19)16-29(22)26(31)17-9-11-32-12-10-17/h6-8,13,16-17,19,23H,4-5,9-12,14-15H2,1-3H3/t19-,23-/m1/s1
InChIKeyQUHQHGHHSAJVRC-AUSIDOKSSA-N
MW435.57 g/mol
LogP3.45
Rot. Bonds4

About (6aR,9R)-N,N-diethyl-7-methyl-4-(oxane-4-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide

(6aR,9R)-N,N-diethyl-7-methyl-4-(oxane-4-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 170763706) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is (6aR,9R)-N,N-diethyl-7-methyl-4-(oxane-4-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

Compound Name(6aR,9R)-N,N-diethyl-7-methyl-4-(oxane-4-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
PubChem CID170763706
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name(6aR,9R)-N,N-diethyl-7-methyl-4-(oxane-4-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C=C2c3cccc4c3c(cn4C(=O)C3CCOCC3)C[C@H]2N(C)C1
InChIInChI=1S/C26H33N3O3/c1-4-28(5-2)25(30)19-13-21-20-7-6-8-22-24(20)18(14-23(21)27(3)15-19)16-29(22)26(31)17-9-11-32-12-10-17/h6-8,13,16-17,19,23H,4-5,9-12,14-15H2,1-3H3/t19-,23-/m1/s1
InChIKeyQUHQHGHHSAJVRC-AUSIDOKSSA-N
XLogP3.45
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-N,N-diethyl-7-methyl-4-(oxane-4-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
The IUPAC name of (6aR,9R)-N,N-diethyl-7-methyl-4-(oxane-4-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide (CID 170763706) is (6aR,9R)-N,N-diethyl-7-methyl-4-(oxane-4-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide.
What is the SMILES notation for (6aR,9R)-N,N-diethyl-7-methyl-4-(oxane-4-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
The canonical SMILES for (6aR,9R)-N,N-diethyl-7-methyl-4-(oxane-4-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide is CCN(CC)C(=O)[C@@H]1C=C2c3cccc4c3c(cn4C(=O)C3CCOCC3)C[C@H]2N(C)C1.
What is the InChIKey of (6aR,9R)-N,N-diethyl-7-methyl-4-(oxane-4-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
The InChIKey is QUHQHGHHSAJVRC-AUSIDOKSSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-4-28(5-2)25(30)19-13-21-20-7-6-8-22-24(20)18(14-23(21)27(3)15-19)16-29(22)26(31)17-9-11-32-12-10-17/h6-8,13,16-17,19,23H,4-5,9-12,14-15H2,1-3H3/t19-,23-/m1/s1.
What are the key properties of (6aR,9R)-N,N-diethyl-7-methyl-4-(oxane-4-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
(6aR,9R)-N,N-diethyl-7-methyl-4-(oxane-4-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 435.57 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-N,N-diethyl-7-methyl-4-(oxane-4-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 170763706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).