ethyl 3-[4-(1-phenyl-5-propylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate

C29H32N6O3 — CID 46093123

IUPACethyl 3-[4-(1-phenyl-5-propylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
SMILESCCCc1c(C(=O)N2CCCN(c3nc4ccccc4nc3C(=O)OCC)CC2)cnn1-c1ccccc1
InChIInChI=1S/C29H32N6O3/c1-3-11-25-22(20-30-35(25)21-12-6-5-7-13-21)28(36)34-17-10-16-33(18-19-34)27-26(29(37)38-4-2)31-23-14-8-9-15-24(23)32-27/h5-9,12-15,20H,3-4,10-11,16-19H2,1-2H3
InChIKeySLJAXJNLHHOZHU-UHFFFAOYSA-N
MW512.61 g/mol
LogP4.30
Rot. Bonds7

About ethyl 3-[4-(1-phenyl-5-propylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate

ethyl 3-[4-(1-phenyl-5-propylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate (PubChem CID 46093123) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is ethyl 3-[4-(1-phenyl-5-propylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-(1-phenyl-5-propylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
PubChem CID46093123
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC Nameethyl 3-[4-(1-phenyl-5-propylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
SMILESCCCc1c(C(=O)N2CCCN(c3nc4ccccc4nc3C(=O)OCC)CC2)cnn1-c1ccccc1
InChIInChI=1S/C29H32N6O3/c1-3-11-25-22(20-30-35(25)21-12-6-5-7-13-21)28(36)34-17-10-16-33(18-19-34)27-26(29(37)38-4-2)31-23-14-8-9-15-24(23)32-27/h5-9,12-15,20H,3-4,10-11,16-19H2,1-2H3
InChIKeySLJAXJNLHHOZHU-UHFFFAOYSA-N
XLogP4.30
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(1-phenyl-5-propylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate?
The IUPAC name of ethyl 3-[4-(1-phenyl-5-propylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate (CID 46093123) is ethyl 3-[4-(1-phenyl-5-propylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 3-[4-(1-phenyl-5-propylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate?
The canonical SMILES for ethyl 3-[4-(1-phenyl-5-propylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate is CCCc1c(C(=O)N2CCCN(c3nc4ccccc4nc3C(=O)OCC)CC2)cnn1-c1ccccc1.
What is the InChIKey of ethyl 3-[4-(1-phenyl-5-propylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate?
The InChIKey is SLJAXJNLHHOZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-3-11-25-22(20-30-35(25)21-12-6-5-7-13-21)28(36)34-17-10-16-33(18-19-34)27-26(29(37)38-4-2)31-23-14-8-9-15-24(23)32-27/h5-9,12-15,20H,3-4,10-11,16-19H2,1-2H3.
What are the key properties of ethyl 3-[4-(1-phenyl-5-propylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate?
ethyl 3-[4-(1-phenyl-5-propylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate has a molecular weight of 512.61 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(1-phenyl-5-propylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate is sourced from PubChem (CID 46093123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).