(6aR,9R)-9-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-N-phenyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide

C26H26N4O3 — CID 56663559

IUPAC(6aR,9R)-9-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-N-phenyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide
SMILESO=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CC[C@@H](O)C1
InChIInChI=1S/C26H26N4O3/c31-19-9-10-29(15-19)25(32)17-11-21-20-7-4-8-22-24(20)16(13-27-22)12-23(21)30(14-17)26(33)28-18-5-2-1-3-6-18/h1-8,11,13,17,19,23,27,31H,9-10,12,14-15H2,(H,28,33)/t17-,19-,23-/m1/s1
InChIKeyYGQOORWVQMHJON-LYHRCORUSA-N
MW442.52 g/mol
LogP3.23
Rot. Bonds2

About (6aR,9R)-9-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-N-phenyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide

(6aR,9R)-9-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-N-phenyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide (PubChem CID 56663559) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is (6aR,9R)-9-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-N-phenyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide.

Molecular Properties

Compound Name(6aR,9R)-9-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-N-phenyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide
PubChem CID56663559
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name(6aR,9R)-9-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-N-phenyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide
SMILESO=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CC[C@@H](O)C1
InChIInChI=1S/C26H26N4O3/c31-19-9-10-29(15-19)25(32)17-11-21-20-7-4-8-22-24(20)16(13-27-22)12-23(21)30(14-17)26(33)28-18-5-2-1-3-6-18/h1-8,11,13,17,19,23,27,31H,9-10,12,14-15H2,(H,28,33)/t17-,19-,23-/m1/s1
InChIKeyYGQOORWVQMHJON-LYHRCORUSA-N
XLogP3.23
TPSA88.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-9-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-N-phenyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide?
The IUPAC name of (6aR,9R)-9-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-N-phenyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide (CID 56663559) is (6aR,9R)-9-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-N-phenyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide.
What is the SMILES notation for (6aR,9R)-9-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-N-phenyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide?
The canonical SMILES for (6aR,9R)-9-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-N-phenyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide is O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CC[C@@H](O)C1.
What is the InChIKey of (6aR,9R)-9-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-N-phenyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide?
The InChIKey is YGQOORWVQMHJON-LYHRCORUSA-N. The full InChI is InChI=1S/C26H26N4O3/c31-19-9-10-29(15-19)25(32)17-11-21-20-7-4-8-22-24(20)16(13-27-22)12-23(21)30(14-17)26(33)28-18-5-2-1-3-6-18/h1-8,11,13,17,19,23,27,31H,9-10,12,14-15H2,(H,28,33)/t17-,19-,23-/m1/s1.
What are the key properties of (6aR,9R)-9-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-N-phenyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide?
(6aR,9R)-9-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-N-phenyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 3.23, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-9-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-N-phenyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide is sourced from PubChem (CID 56663559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).