(6aR,9R)-N-phenyl-9-(pyrrolidine-1-carbonyl)-4-(2-pyrrolidin-1-ylethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-7-carboxamide

C32H37N5O2 — CID 56673945

IUPAC(6aR,9R)-N-phenyl-9-(pyrrolidine-1-carbonyl)-4-(2-pyrrolidin-1-ylethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-7-carboxamide
SMILESO=C([C@@H]1C=C2c3cccc4c3c(cn4CCN3CCCC3)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCCC1
InChIInChI=1S/C32H37N5O2/c38-31(35-15-6-7-16-35)24-19-27-26-11-8-12-28-30(26)23(21-36(28)18-17-34-13-4-5-14-34)20-29(27)37(22-24)32(39)33-25-9-2-1-3-10-25/h1-3,8-12,19,21,24,29H,4-7,13-18,20,22H2,(H,33,39)/t24-,29-/m1/s1
InChIKeyODGLLEQMXCBDJJ-FUFSCUOVSA-N
MW523.68 g/mol
LogP4.83
Rot. Bonds5

About (6aR,9R)-N-phenyl-9-(pyrrolidine-1-carbonyl)-4-(2-pyrrolidin-1-ylethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-7-carboxamide

(6aR,9R)-N-phenyl-9-(pyrrolidine-1-carbonyl)-4-(2-pyrrolidin-1-ylethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-7-carboxamide (PubChem CID 56673945) has the molecular formula C32H37N5O2 and a molecular weight of 523.68 g/mol. Its IUPAC name is (6aR,9R)-N-phenyl-9-(pyrrolidine-1-carbonyl)-4-(2-pyrrolidin-1-ylethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-7-carboxamide.

Molecular Properties

Compound Name(6aR,9R)-N-phenyl-9-(pyrrolidine-1-carbonyl)-4-(2-pyrrolidin-1-ylethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-7-carboxamide
PubChem CID56673945
Molecular FormulaC32H37N5O2
Molecular Weight523.68 g/mol
Exact Mass523.29
IUPAC Name(6aR,9R)-N-phenyl-9-(pyrrolidine-1-carbonyl)-4-(2-pyrrolidin-1-ylethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-7-carboxamide
SMILESO=C([C@@H]1C=C2c3cccc4c3c(cn4CCN3CCCC3)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCCC1
InChIInChI=1S/C32H37N5O2/c38-31(35-15-6-7-16-35)24-19-27-26-11-8-12-28-30(26)23(21-36(28)18-17-34-13-4-5-14-34)20-29(27)37(22-24)32(39)33-25-9-2-1-3-10-25/h1-3,8-12,19,21,24,29H,4-7,13-18,20,22H2,(H,33,39)/t24-,29-/m1/s1
InChIKeyODGLLEQMXCBDJJ-FUFSCUOVSA-N
XLogP4.83
TPSA60.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.68
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-N-phenyl-9-(pyrrolidine-1-carbonyl)-4-(2-pyrrolidin-1-ylethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-7-carboxamide?
The IUPAC name of (6aR,9R)-N-phenyl-9-(pyrrolidine-1-carbonyl)-4-(2-pyrrolidin-1-ylethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-7-carboxamide (CID 56673945) is (6aR,9R)-N-phenyl-9-(pyrrolidine-1-carbonyl)-4-(2-pyrrolidin-1-ylethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-7-carboxamide.
What is the SMILES notation for (6aR,9R)-N-phenyl-9-(pyrrolidine-1-carbonyl)-4-(2-pyrrolidin-1-ylethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-7-carboxamide?
The canonical SMILES for (6aR,9R)-N-phenyl-9-(pyrrolidine-1-carbonyl)-4-(2-pyrrolidin-1-ylethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-7-carboxamide is O=C([C@@H]1C=C2c3cccc4c3c(cn4CCN3CCCC3)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCCC1.
What is the InChIKey of (6aR,9R)-N-phenyl-9-(pyrrolidine-1-carbonyl)-4-(2-pyrrolidin-1-ylethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-7-carboxamide?
The InChIKey is ODGLLEQMXCBDJJ-FUFSCUOVSA-N. The full InChI is InChI=1S/C32H37N5O2/c38-31(35-15-6-7-16-35)24-19-27-26-11-8-12-28-30(26)23(21-36(28)18-17-34-13-4-5-14-34)20-29(27)37(22-24)32(39)33-25-9-2-1-3-10-25/h1-3,8-12,19,21,24,29H,4-7,13-18,20,22H2,(H,33,39)/t24-,29-/m1/s1.
What are the key properties of (6aR,9R)-N-phenyl-9-(pyrrolidine-1-carbonyl)-4-(2-pyrrolidin-1-ylethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-7-carboxamide?
(6aR,9R)-N-phenyl-9-(pyrrolidine-1-carbonyl)-4-(2-pyrrolidin-1-ylethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-7-carboxamide has a molecular weight of 523.68 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-N-phenyl-9-(pyrrolidine-1-carbonyl)-4-(2-pyrrolidin-1-ylethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-7-carboxamide is sourced from PubChem (CID 56673945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).