tert-butyl 3-(3-morpholin-4-ylphenyl)-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate

C32H42N4O3 — CID 118978099

IUPACtert-butyl 3-(3-morpholin-4-ylphenyl)-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
SMILESCC(C)(C)OC(=O)CC(CN1CCC(CCc2ccc3cccnc3n2)C1)c1cccc(N2CCOCC2)c1
InChIInChI=1S/C32H42N4O3/c1-32(2,3)39-30(37)21-27(26-6-4-8-29(20-26)36-16-18-38-19-17-36)23-35-15-13-24(22-35)9-11-28-12-10-25-7-5-14-33-31(25)34-28/h4-8,10,12,14,20,24,27H,9,11,13,15-19,21-23H2,1-3H3
InChIKeyXWMHSJXXKWQERN-UHFFFAOYSA-N
MW530.71 g/mol
LogP5.24
Rot. Bonds9

About tert-butyl 3-(3-morpholin-4-ylphenyl)-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate

tert-butyl 3-(3-morpholin-4-ylphenyl)-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate (PubChem CID 118978099) has the molecular formula C32H42N4O3 and a molecular weight of 530.71 g/mol. Its IUPAC name is tert-butyl 3-(3-morpholin-4-ylphenyl)-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate.

Molecular Properties

Compound Nametert-butyl 3-(3-morpholin-4-ylphenyl)-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
PubChem CID118978099
Molecular FormulaC32H42N4O3
Molecular Weight530.71 g/mol
Exact Mass530.33
IUPAC Nametert-butyl 3-(3-morpholin-4-ylphenyl)-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
SMILESCC(C)(C)OC(=O)CC(CN1CCC(CCc2ccc3cccnc3n2)C1)c1cccc(N2CCOCC2)c1
InChIInChI=1S/C32H42N4O3/c1-32(2,3)39-30(37)21-27(26-6-4-8-29(20-26)36-16-18-38-19-17-36)23-35-15-13-24(22-35)9-11-28-12-10-25-7-5-14-33-31(25)34-28/h4-8,10,12,14,20,24,27H,9,11,13,15-19,21-23H2,1-3H3
InChIKeyXWMHSJXXKWQERN-UHFFFAOYSA-N
XLogP5.24
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-morpholin-4-ylphenyl)-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate?
The IUPAC name of tert-butyl 3-(3-morpholin-4-ylphenyl)-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate (CID 118978099) is tert-butyl 3-(3-morpholin-4-ylphenyl)-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate.
What is the SMILES notation for tert-butyl 3-(3-morpholin-4-ylphenyl)-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate?
The canonical SMILES for tert-butyl 3-(3-morpholin-4-ylphenyl)-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate is CC(C)(C)OC(=O)CC(CN1CCC(CCc2ccc3cccnc3n2)C1)c1cccc(N2CCOCC2)c1.
What is the InChIKey of tert-butyl 3-(3-morpholin-4-ylphenyl)-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate?
The InChIKey is XWMHSJXXKWQERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O3/c1-32(2,3)39-30(37)21-27(26-6-4-8-29(20-26)36-16-18-38-19-17-36)23-35-15-13-24(22-35)9-11-28-12-10-25-7-5-14-33-31(25)34-28/h4-8,10,12,14,20,24,27H,9,11,13,15-19,21-23H2,1-3H3.
What are the key properties of tert-butyl 3-(3-morpholin-4-ylphenyl)-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate?
tert-butyl 3-(3-morpholin-4-ylphenyl)-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate has a molecular weight of 530.71 g/mol, XLogP of 5.24, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-morpholin-4-ylphenyl)-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate is sourced from PubChem (CID 118978099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).