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

C29H24N6O — CID 122689216

IUPACN-[(S)-(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine
SMILESCOc1ccc([C@@H](Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)c2cccnc2)cn1
InChIInChI=1S/C29H24N6O/c1-35-13-9-19-5-6-20(14-26(19)35)24-15-23(16-25-29(24)32-12-11-31-25)34-28(21-4-3-10-30-17-21)22-7-8-27(36-2)33-18-22/h3-18,28,34H,1-2H3/t28-/m0/s1
InChIKeyXBBUJUUODZDTIM-NDEPHWFRSA-N
MW472.55 g/mol
LogP5.79
Rot. Bonds6

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

N-[(S)-(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine (PubChem CID 122689216) has the molecular formula C29H24N6O and a molecular weight of 472.55 g/mol. Its IUPAC name is N-[(S)-(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine.

Molecular Properties

Compound NameN-[(S)-(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine
PubChem CID122689216
Molecular FormulaC29H24N6O
Molecular Weight472.55 g/mol
Exact Mass472.20
IUPAC NameN-[(S)-(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine
SMILESCOc1ccc([C@@H](Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)c2cccnc2)cn1
InChIInChI=1S/C29H24N6O/c1-35-13-9-19-5-6-20(14-26(19)35)24-15-23(16-25-29(24)32-12-11-31-25)34-28(21-4-3-10-30-17-21)22-7-8-27(36-2)33-18-22/h3-18,28,34H,1-2H3/t28-/m0/s1
InChIKeyXBBUJUUODZDTIM-NDEPHWFRSA-N
XLogP5.79
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine?
The IUPAC name of N-[(S)-(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine (CID 122689216) is N-[(S)-(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine.
What is the SMILES notation for N-[(S)-(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine?
The canonical SMILES for N-[(S)-(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine is COc1ccc([C@@H](Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)c2cccnc2)cn1.
What is the InChIKey of N-[(S)-(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine?
The InChIKey is XBBUJUUODZDTIM-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H24N6O/c1-35-13-9-19-5-6-20(14-26(19)35)24-15-23(16-25-29(24)32-12-11-31-25)34-28(21-4-3-10-30-17-21)22-7-8-27(36-2)33-18-22/h3-18,28,34H,1-2H3/t28-/m0/s1.
What are the key properties of N-[(S)-(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine?
N-[(S)-(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine has a molecular weight of 472.55 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine is sourced from PubChem (CID 122689216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).