(6aR,9R,10aR)-N-[2-(1H-imidazol-5-yl)pentyl]-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide

C25H33N5O — CID 70358552

IUPAC(6aR,9R,10aR)-N-[2-(1H-imidazol-5-yl)pentyl]-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILESCCCC(CNC(=O)[C@@H]1C[C@@H]2c3cccc4c3c(cn4C)C[C@H]2N(C)C1)c1cnc[nH]1
InChIInChI=1S/C25H33N5O/c1-4-6-16(21-12-26-15-28-21)11-27-25(31)18-9-20-19-7-5-8-22-24(19)17(13-29(22)2)10-23(20)30(3)14-18/h5,7-8,12-13,15-16,18,20,23H,4,6,9-11,14H2,1-3H3,(H,26,28)(H,27,31)/t16?,18-,20-,23-/m1/s1
InChIKeyWKLABJAZZASGFI-KYWJOTIBSA-N
MW419.57 g/mol
LogP3.56
Rot. Bonds6

About (6aR,9R,10aR)-N-[2-(1H-imidazol-5-yl)pentyl]-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide

(6aR,9R,10aR)-N-[2-(1H-imidazol-5-yl)pentyl]-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 70358552) has the molecular formula C25H33N5O and a molecular weight of 419.57 g/mol. Its IUPAC name is (6aR,9R,10aR)-N-[2-(1H-imidazol-5-yl)pentyl]-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

Compound Name(6aR,9R,10aR)-N-[2-(1H-imidazol-5-yl)pentyl]-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
PubChem CID70358552
Molecular FormulaC25H33N5O
Molecular Weight419.57 g/mol
Exact Mass419.27
IUPAC Name(6aR,9R,10aR)-N-[2-(1H-imidazol-5-yl)pentyl]-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILESCCCC(CNC(=O)[C@@H]1C[C@@H]2c3cccc4c3c(cn4C)C[C@H]2N(C)C1)c1cnc[nH]1
InChIInChI=1S/C25H33N5O/c1-4-6-16(21-12-26-15-28-21)11-27-25(31)18-9-20-19-7-5-8-22-24(19)17(13-29(22)2)10-23(20)30(3)14-18/h5,7-8,12-13,15-16,18,20,23H,4,6,9-11,14H2,1-3H3,(H,26,28)(H,27,31)/t16?,18-,20-,23-/m1/s1
InChIKeyWKLABJAZZASGFI-KYWJOTIBSA-N
XLogP3.56
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6aR,9R,10aR)-N-[2-(1H-imidazol-5-yl)pentyl]-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,9R,10aR)-N-[2-(1H-imidazol-5-yl)pentyl]-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?
The IUPAC name of (6aR,9R,10aR)-N-[2-(1H-imidazol-5-yl)pentyl]-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide (CID 70358552) is (6aR,9R,10aR)-N-[2-(1H-imidazol-5-yl)pentyl]-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide.
What is the SMILES notation for (6aR,9R,10aR)-N-[2-(1H-imidazol-5-yl)pentyl]-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?
The canonical SMILES for (6aR,9R,10aR)-N-[2-(1H-imidazol-5-yl)pentyl]-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide is CCCC(CNC(=O)[C@@H]1C[C@@H]2c3cccc4c3c(cn4C)C[C@H]2N(C)C1)c1cnc[nH]1.
What is the InChIKey of (6aR,9R,10aR)-N-[2-(1H-imidazol-5-yl)pentyl]-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?
The InChIKey is WKLABJAZZASGFI-KYWJOTIBSA-N. The full InChI is InChI=1S/C25H33N5O/c1-4-6-16(21-12-26-15-28-21)11-27-25(31)18-9-20-19-7-5-8-22-24(19)17(13-29(22)2)10-23(20)30(3)14-18/h5,7-8,12-13,15-16,18,20,23H,4,6,9-11,14H2,1-3H3,(H,26,28)(H,27,31)/t16?,18-,20-,23-/m1/s1.
What are the key properties of (6aR,9R,10aR)-N-[2-(1H-imidazol-5-yl)pentyl]-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?
(6aR,9R,10aR)-N-[2-(1H-imidazol-5-yl)pentyl]-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 419.57 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R,10aR)-N-[2-(1H-imidazol-5-yl)pentyl]-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 70358552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).