tert-butyl 5-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]pentanoate

C33H44N6O4 — CID 153180333

IUPACtert-butyl 5-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]pentanoate
SMILESCOc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCCC(=O)OC(C)(C)C)c4)nc3c2)c1
InChIInChI=1S/C33H44N6O4/c1-23(2)34-13-15-39(26-16-27(41-6)19-28(17-26)42-7)25-11-12-29-30(18-25)37-31(21-35-29)24-20-36-38(22-24)14-9-8-10-32(40)43-33(3,4)5/h11-12,16-23,34H,8-10,13-15H2,1-7H3
InChIKeyWGAPVRSQEKQTLY-UHFFFAOYSA-N
MW588.75 g/mol
LogP6.16
Rot. Bonds14

About tert-butyl 5-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]pentanoate

tert-butyl 5-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]pentanoate (PubChem CID 153180333) has the molecular formula C33H44N6O4 and a molecular weight of 588.75 g/mol. Its IUPAC name is tert-butyl 5-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]pentanoate.

Molecular Properties

Compound Nametert-butyl 5-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]pentanoate
PubChem CID153180333
Molecular FormulaC33H44N6O4
Molecular Weight588.75 g/mol
Exact Mass588.34
IUPAC Nametert-butyl 5-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]pentanoate
SMILESCOc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCCC(=O)OC(C)(C)C)c4)nc3c2)c1
InChIInChI=1S/C33H44N6O4/c1-23(2)34-13-15-39(26-16-27(41-6)19-28(17-26)42-7)25-11-12-29-30(18-25)37-31(21-35-29)24-20-36-38(22-24)14-9-8-10-32(40)43-33(3,4)5/h11-12,16-23,34H,8-10,13-15H2,1-7H3
InChIKeyWGAPVRSQEKQTLY-UHFFFAOYSA-N
XLogP6.16
TPSA103.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.75
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]pentanoate?
The IUPAC name of tert-butyl 5-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]pentanoate (CID 153180333) is tert-butyl 5-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]pentanoate.
What is the SMILES notation for tert-butyl 5-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]pentanoate?
The canonical SMILES for tert-butyl 5-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]pentanoate is COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCCC(=O)OC(C)(C)C)c4)nc3c2)c1.
What is the InChIKey of tert-butyl 5-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]pentanoate?
The InChIKey is WGAPVRSQEKQTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N6O4/c1-23(2)34-13-15-39(26-16-27(41-6)19-28(17-26)42-7)25-11-12-29-30(18-25)37-31(21-35-29)24-20-36-38(22-24)14-9-8-10-32(40)43-33(3,4)5/h11-12,16-23,34H,8-10,13-15H2,1-7H3.
What are the key properties of tert-butyl 5-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]pentanoate?
tert-butyl 5-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]pentanoate has a molecular weight of 588.75 g/mol, XLogP of 6.16, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]pentanoate is sourced from PubChem (CID 153180333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).