(6aR,9R)-4-(hydroxymethyl)-7-methyl-N-pyrazin-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide

C21H23N5O2 — CID 70417765

IUPAC(6aR,9R)-4-(hydroxymethyl)-7-methyl-N-pyrazin-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILESCN1C[C@H](C(=O)Nc2cnccn2)CC2c3cccc4c3c(cn4CO)C[C@H]21
InChIInChI=1S/C21H23N5O2/c1-25-10-14(21(28)24-19-9-22-5-6-23-19)7-16-15-3-2-4-17-20(15)13(8-18(16)25)11-26(17)12-27/h2-6,9,11,14,16,18,27H,7-8,10,12H2,1H3,(H,23,24,28)/t14-,16?,18-/m1/s1
InChIKeyINOFRKLLWQKJSC-OXPKRCOGSA-N
MW377.45 g/mol
LogP1.98
Rot. Bonds3

About (6aR,9R)-4-(hydroxymethyl)-7-methyl-N-pyrazin-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide

(6aR,9R)-4-(hydroxymethyl)-7-methyl-N-pyrazin-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 70417765) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is (6aR,9R)-4-(hydroxymethyl)-7-methyl-N-pyrazin-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

Compound Name(6aR,9R)-4-(hydroxymethyl)-7-methyl-N-pyrazin-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
PubChem CID70417765
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name(6aR,9R)-4-(hydroxymethyl)-7-methyl-N-pyrazin-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILESCN1C[C@H](C(=O)Nc2cnccn2)CC2c3cccc4c3c(cn4CO)C[C@H]21
InChIInChI=1S/C21H23N5O2/c1-25-10-14(21(28)24-19-9-22-5-6-23-19)7-16-15-3-2-4-17-20(15)13(8-18(16)25)11-26(17)12-27/h2-6,9,11,14,16,18,27H,7-8,10,12H2,1H3,(H,23,24,28)/t14-,16?,18-/m1/s1
InChIKeyINOFRKLLWQKJSC-OXPKRCOGSA-N
XLogP1.98
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6aR,9R)-4-(hydroxymethyl)-7-methyl-N-pyrazin-2-yl-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)-4-(hydroxymethyl)-7-methyl-N-pyrazin-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?
The IUPAC name of (6aR,9R)-4-(hydroxymethyl)-7-methyl-N-pyrazin-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide (CID 70417765) is (6aR,9R)-4-(hydroxymethyl)-7-methyl-N-pyrazin-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide.
What is the SMILES notation for (6aR,9R)-4-(hydroxymethyl)-7-methyl-N-pyrazin-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?
The canonical SMILES for (6aR,9R)-4-(hydroxymethyl)-7-methyl-N-pyrazin-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide is CN1C[C@H](C(=O)Nc2cnccn2)CC2c3cccc4c3c(cn4CO)C[C@H]21.
What is the InChIKey of (6aR,9R)-4-(hydroxymethyl)-7-methyl-N-pyrazin-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?
The InChIKey is INOFRKLLWQKJSC-OXPKRCOGSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-25-10-14(21(28)24-19-9-22-5-6-23-19)7-16-15-3-2-4-17-20(15)13(8-18(16)25)11-26(17)12-27/h2-6,9,11,14,16,18,27H,7-8,10,12H2,1H3,(H,23,24,28)/t14-,16?,18-/m1/s1.
What are the key properties of (6aR,9R)-4-(hydroxymethyl)-7-methyl-N-pyrazin-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?
(6aR,9R)-4-(hydroxymethyl)-7-methyl-N-pyrazin-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 377.45 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-4-(hydroxymethyl)-7-methyl-N-pyrazin-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 70417765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).