N-(3,5-dimethoxyphenyl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine

C29H37N7O2 — CID 54591359

IUPACN-(3,5-dimethoxyphenyl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
SMILESCOc1cc(OC)cc(N(CCCN2C[C@@H](C)N[C@@H](C)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C29H37N7O2/c1-20-17-35(18-21(2)32-20)9-6-10-36(24-11-25(37-4)14-26(12-24)38-5)23-7-8-27-28(13-23)33-29(16-30-27)22-15-31-34(3)19-22/h7-8,11-16,19-21,32H,6,9-10,17-18H2,1-5H3/t20-,21+
InChIKeyIJENXCZIMOXLKN-OYRHEFFESA-N
MW515.66 g/mol
LogP4.26
Rot. Bonds9

About N-(3,5-dimethoxyphenyl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine

N-(3,5-dimethoxyphenyl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine (PubChem CID 54591359) has the molecular formula C29H37N7O2 and a molecular weight of 515.66 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
PubChem CID54591359
Molecular FormulaC29H37N7O2
Molecular Weight515.66 g/mol
Exact Mass515.30
IUPAC NameN-(3,5-dimethoxyphenyl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
SMILESCOc1cc(OC)cc(N(CCCN2C[C@@H](C)N[C@@H](C)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C29H37N7O2/c1-20-17-35(18-21(2)32-20)9-6-10-36(24-11-25(37-4)14-26(12-24)38-5)23-7-8-27-28(13-23)33-29(16-30-27)22-15-31-34(3)19-22/h7-8,11-16,19-21,32H,6,9-10,17-18H2,1-5H3/t20-,21+
InChIKeyIJENXCZIMOXLKN-OYRHEFFESA-N
XLogP4.26
TPSA80.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.66
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?
The IUPAC name of N-(3,5-dimethoxyphenyl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine (CID 54591359) is N-(3,5-dimethoxyphenyl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine is COc1cc(OC)cc(N(CCCN2C[C@@H](C)N[C@@H](C)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?
The InChIKey is IJENXCZIMOXLKN-OYRHEFFESA-N. The full InChI is InChI=1S/C29H37N7O2/c1-20-17-35(18-21(2)32-20)9-6-10-36(24-11-25(37-4)14-26(12-24)38-5)23-7-8-27-28(13-23)33-29(16-30-27)22-15-31-34(3)19-22/h7-8,11-16,19-21,32H,6,9-10,17-18H2,1-5H3/t20-,21+.
What are the key properties of N-(3,5-dimethoxyphenyl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?
N-(3,5-dimethoxyphenyl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine has a molecular weight of 515.66 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine is sourced from PubChem (CID 54591359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).