tert-butyl 4-[5-(4-phenylmethoxycarbonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylate

C30H35N5O4 — CID 66863191

IUPACtert-butyl 4-[5-(4-phenylmethoxycarbonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N3CCN(C(=O)OCc4ccccc4)CC3)cn2)c2ccccc21
InChIInChI=1S/C30H35N5O4/c1-30(2,3)39-29(37)35-20-19-34(25-11-7-8-12-26(25)35)27-14-13-24(21-31-27)32-15-17-33(18-16-32)28(36)38-22-23-9-5-4-6-10-23/h4-14,21H,15-20,22H2,1-3H3
InChIKeyPOBXINXGLNTCJR-UHFFFAOYSA-N
MW529.64 g/mol
LogP5.43
Rot. Bonds4

About tert-butyl 4-[5-(4-phenylmethoxycarbonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylate

tert-butyl 4-[5-(4-phenylmethoxycarbonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 66863191) has the molecular formula C30H35N5O4 and a molecular weight of 529.64 g/mol. Its IUPAC name is tert-butyl 4-[5-(4-phenylmethoxycarbonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(4-phenylmethoxycarbonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID66863191
Molecular FormulaC30H35N5O4
Molecular Weight529.64 g/mol
Exact Mass529.27
IUPAC Nametert-butyl 4-[5-(4-phenylmethoxycarbonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N3CCN(C(=O)OCc4ccccc4)CC3)cn2)c2ccccc21
InChIInChI=1S/C30H35N5O4/c1-30(2,3)39-29(37)35-20-19-34(25-11-7-8-12-26(25)35)27-14-13-24(21-31-27)32-15-17-33(18-16-32)28(36)38-22-23-9-5-4-6-10-23/h4-14,21H,15-20,22H2,1-3H3
InChIKeyPOBXINXGLNTCJR-UHFFFAOYSA-N
XLogP5.43
TPSA78.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[5-(4-phenylmethoxycarbonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(5-piperazin-1-yl-2-pyridinyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 66863782
tert-butyl 4-(5-bromo-2-pyridinyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 66863540
benzyl 4-(2-aminophenyl)piperazine-1-carboxylate
CID 118318710
benzyl 4-[2-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]piperazine-1-carboxylate
CID 162494860
tert-butyl 4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478457
benzyl 4-(2-hydroxyphenyl)piperazine-1-carboxylate
CID 19034142
benzyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 54123735
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
4-(5-morpholin-4-yl-2-pyridinyl)-2,3-dihydroquinoxaline-1-carboxylic acid
CID 68734345
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-5-piperidin-1-ylphenyl]piperazine-1-carboxylate
CID 130451103
benzyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]quinazolin-7-yl]piperazine-1-carboxylate
CID 172508951
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(4-phenylmethoxycarbonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(4-phenylmethoxycarbonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylate (CID 66863191) is tert-butyl 4-[5-(4-phenylmethoxycarbonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(4-phenylmethoxycarbonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(4-phenylmethoxycarbonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(N3CCN(C(=O)OCc4ccccc4)CC3)cn2)c2ccccc21.
What is the InChIKey of tert-butyl 4-[5-(4-phenylmethoxycarbonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is POBXINXGLNTCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4/c1-30(2,3)39-29(37)35-20-19-34(25-11-7-8-12-26(25)35)27-14-13-24(21-31-27)32-15-17-33(18-16-32)28(36)38-22-23-9-5-4-6-10-23/h4-14,21H,15-20,22H2,1-3H3.
What are the key properties of tert-butyl 4-[5-(4-phenylmethoxycarbonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylate?
tert-butyl 4-[5-(4-phenylmethoxycarbonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 529.64 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(4-phenylmethoxycarbonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 66863191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).