N-[(S)-(6-methoxypyridazin-3-yl)-pyridin-3-ylmethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine

C28H23N7O — CID 134501563

IUPACN-[(S)-(6-methoxypyridazin-3-yl)-pyridin-3-ylmethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine
SMILESCOc1ccc([C@@H](Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)c2cccnc2)nn1
InChIInChI=1S/C28H23N7O/c1-35-13-9-18-5-6-19(14-25(18)35)22-15-21(16-24-28(22)31-12-11-30-24)32-27(20-4-3-10-29-17-20)23-7-8-26(36-2)34-33-23/h3-17,27,32H,1-2H3/t27-/m0/s1
InChIKeyHEHOGXMZJOOBLE-MHZLTWQESA-N
MW473.54 g/mol
LogP5.18
Rot. Bonds6

About N-[(S)-(6-methoxypyridazin-3-yl)-pyridin-3-ylmethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine

N-[(S)-(6-methoxypyridazin-3-yl)-pyridin-3-ylmethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine (PubChem CID 134501563) has the molecular formula C28H23N7O and a molecular weight of 473.54 g/mol. Its IUPAC name is N-[(S)-(6-methoxypyridazin-3-yl)-pyridin-3-ylmethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine.

Molecular Properties

Compound NameN-[(S)-(6-methoxypyridazin-3-yl)-pyridin-3-ylmethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine
PubChem CID134501563
Molecular FormulaC28H23N7O
Molecular Weight473.54 g/mol
Exact Mass473.20
IUPAC NameN-[(S)-(6-methoxypyridazin-3-yl)-pyridin-3-ylmethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine
SMILESCOc1ccc([C@@H](Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)c2cccnc2)nn1
InChIInChI=1S/C28H23N7O/c1-35-13-9-18-5-6-19(14-25(18)35)22-15-21(16-24-28(22)31-12-11-30-24)32-27(20-4-3-10-29-17-20)23-7-8-26(36-2)34-33-23/h3-17,27,32H,1-2H3/t27-/m0/s1
InChIKeyHEHOGXMZJOOBLE-MHZLTWQESA-N
XLogP5.18
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.54
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-[(S)-(6-methoxypyridazin-3-yl)-pyridin-3-ylmethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine?
The IUPAC name of N-[(S)-(6-methoxypyridazin-3-yl)-pyridin-3-ylmethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine (CID 134501563) is N-[(S)-(6-methoxypyridazin-3-yl)-pyridin-3-ylmethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine.
What is the SMILES notation for N-[(S)-(6-methoxypyridazin-3-yl)-pyridin-3-ylmethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine?
The canonical SMILES for N-[(S)-(6-methoxypyridazin-3-yl)-pyridin-3-ylmethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine is COc1ccc([C@@H](Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)c2cccnc2)nn1.
What is the InChIKey of N-[(S)-(6-methoxypyridazin-3-yl)-pyridin-3-ylmethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine?
The InChIKey is HEHOGXMZJOOBLE-MHZLTWQESA-N. The full InChI is InChI=1S/C28H23N7O/c1-35-13-9-18-5-6-19(14-25(18)35)22-15-21(16-24-28(22)31-12-11-30-24)32-27(20-4-3-10-29-17-20)23-7-8-26(36-2)34-33-23/h3-17,27,32H,1-2H3/t27-/m0/s1.
What are the key properties of N-[(S)-(6-methoxypyridazin-3-yl)-pyridin-3-ylmethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine?
N-[(S)-(6-methoxypyridazin-3-yl)-pyridin-3-ylmethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine has a molecular weight of 473.54 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(6-methoxypyridazin-3-yl)-pyridin-3-ylmethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine is sourced from PubChem (CID 134501563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).