ethyl 2-[4-[3-tert-butyl-5-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetate

C34H41N5O5 — CID 70701954

IUPACethyl 2-[4-[3-tert-butyl-5-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
InChIInChI=1S/C34H41N5O5/c1-5-43-32(40)22-24-10-12-25(13-11-24)39-31(23-30(37-39)34(2,3)4)36-33(41)35-28-14-15-29(27-9-7-6-8-26(27)28)44-21-18-38-16-19-42-20-17-38/h6-15,23H,5,16-22H2,1-4H3,(H2,35,36,41)
InChIKeyYEFPPSMRDAFXFA-UHFFFAOYSA-N
MW599.73 g/mol
LogP5.78
Rot. Bonds10

About ethyl 2-[4-[3-tert-butyl-5-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetate

ethyl 2-[4-[3-tert-butyl-5-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetate (PubChem CID 70701954) has the molecular formula C34H41N5O5 and a molecular weight of 599.73 g/mol. Its IUPAC name is ethyl 2-[4-[3-tert-butyl-5-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-tert-butyl-5-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetate
PubChem CID70701954
Molecular FormulaC34H41N5O5
Molecular Weight599.73 g/mol
Exact Mass599.31
IUPAC Nameethyl 2-[4-[3-tert-butyl-5-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
InChIInChI=1S/C34H41N5O5/c1-5-43-32(40)22-24-10-12-25(13-11-24)39-31(23-30(37-39)34(2,3)4)36-33(41)35-28-14-15-29(27-9-7-6-8-26(27)28)44-21-18-38-16-19-42-20-17-38/h6-15,23H,5,16-22H2,1-4H3,(H2,35,36,41)
InChIKeyYEFPPSMRDAFXFA-UHFFFAOYSA-N
XLogP5.78
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.73
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-tert-butyl-5-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[3-tert-butyl-5-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetate (CID 70701954) is ethyl 2-[4-[3-tert-butyl-5-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[3-tert-butyl-5-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[3-tert-butyl-5-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetate is CCOC(=O)Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1.
What is the InChIKey of ethyl 2-[4-[3-tert-butyl-5-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetate?
The InChIKey is YEFPPSMRDAFXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O5/c1-5-43-32(40)22-24-10-12-25(13-11-24)39-31(23-30(37-39)34(2,3)4)36-33(41)35-28-14-15-29(27-9-7-6-8-26(27)28)44-21-18-38-16-19-42-20-17-38/h6-15,23H,5,16-22H2,1-4H3,(H2,35,36,41).
What are the key properties of ethyl 2-[4-[3-tert-butyl-5-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetate?
ethyl 2-[4-[3-tert-butyl-5-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetate has a molecular weight of 599.73 g/mol, XLogP of 5.78, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-tert-butyl-5-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetate is sourced from PubChem (CID 70701954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).