N-[[(6aR,9S)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]methyl]-6-bromopyridin-3-amine

C22H23BrN4 — CID 22798505

IUPACN-[[(6aR,9S)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]methyl]-6-bromopyridin-3-amine
SMILESCN1C[C@H](CNc2ccc(Br)nc2)C=C2c3cccc4c3c(cn4C)C[C@H]21
InChIInChI=1S/C22H23BrN4/c1-26-12-14(10-24-16-6-7-21(23)25-11-16)8-18-17-4-3-5-19-22(17)15(9-20(18)26)13-27(19)2/h3-8,11,13-14,20,24H,9-10,12H2,1-2H3/t14-,20+/m0/s1
InChIKeyAMUUPGPJXHUADN-VBKZILBWSA-N
MW423.36 g/mol
LogP4.32
Rot. Bonds3

About N-[[(6aR,9S)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]methyl]-6-bromopyridin-3-amine

N-[[(6aR,9S)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]methyl]-6-bromopyridin-3-amine (PubChem CID 22798505) has the molecular formula C22H23BrN4 and a molecular weight of 423.36 g/mol. Its IUPAC name is N-[[(6aR,9S)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]methyl]-6-bromopyridin-3-amine.

Molecular Properties

Compound NameN-[[(6aR,9S)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]methyl]-6-bromopyridin-3-amine
PubChem CID22798505
Molecular FormulaC22H23BrN4
Molecular Weight423.36 g/mol
Exact Mass422.11
IUPAC NameN-[[(6aR,9S)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]methyl]-6-bromopyridin-3-amine
SMILESCN1C[C@H](CNc2ccc(Br)nc2)C=C2c3cccc4c3c(cn4C)C[C@H]21
InChIInChI=1S/C22H23BrN4/c1-26-12-14(10-24-16-6-7-21(23)25-11-16)8-18-17-4-3-5-19-22(17)15(9-20(18)26)13-27(19)2/h3-8,11,13-14,20,24H,9-10,12H2,1-2H3/t14-,20+/m0/s1
InChIKeyAMUUPGPJXHUADN-VBKZILBWSA-N
XLogP4.32
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.36
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(6aR,9S)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]methyl]-6-bromopyridin-3-amine?
The IUPAC name of N-[[(6aR,9S)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]methyl]-6-bromopyridin-3-amine (CID 22798505) is N-[[(6aR,9S)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]methyl]-6-bromopyridin-3-amine.
What is the SMILES notation for N-[[(6aR,9S)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]methyl]-6-bromopyridin-3-amine?
The canonical SMILES for N-[[(6aR,9S)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]methyl]-6-bromopyridin-3-amine is CN1C[C@H](CNc2ccc(Br)nc2)C=C2c3cccc4c3c(cn4C)C[C@H]21.
What is the InChIKey of N-[[(6aR,9S)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]methyl]-6-bromopyridin-3-amine?
The InChIKey is AMUUPGPJXHUADN-VBKZILBWSA-N. The full InChI is InChI=1S/C22H23BrN4/c1-26-12-14(10-24-16-6-7-21(23)25-11-16)8-18-17-4-3-5-19-22(17)15(9-20(18)26)13-27(19)2/h3-8,11,13-14,20,24H,9-10,12H2,1-2H3/t14-,20+/m0/s1.
What are the key properties of N-[[(6aR,9S)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]methyl]-6-bromopyridin-3-amine?
N-[[(6aR,9S)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]methyl]-6-bromopyridin-3-amine has a molecular weight of 423.36 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6aR,9S)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]methyl]-6-bromopyridin-3-amine is sourced from PubChem (CID 22798505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).