tert-butyl 3-[[2-[4-(3-piperidin-1-ylpropylcarbamoyl)phenyl]-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate

C32H42N6O3 — CID 142467184

IUPACtert-butyl 3-[[2-[4-(3-piperidin-1-ylpropylcarbamoyl)phenyl]-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(-c3ccc(C(=O)NCCCN4CCCCC4)cc3)nc3ccncc23)C1
InChIInChI=1S/C32H42N6O3/c1-32(2,3)41-31(40)38-19-13-25(22-38)35-29-20-28(36-27-12-15-33-21-26(27)29)23-8-10-24(11-9-23)30(39)34-14-7-18-37-16-5-4-6-17-37/h8-12,15,20-21,25H,4-7,13-14,16-19,22H2,1-3H3,(H,34,39)(H,35,36)
InChIKeyWBZDAEIUGKSANL-UHFFFAOYSA-N
MW558.73 g/mol
LogP5.32
Rot. Bonds8

About tert-butyl 3-[[2-[4-(3-piperidin-1-ylpropylcarbamoyl)phenyl]-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[2-[4-(3-piperidin-1-ylpropylcarbamoyl)phenyl]-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 142467184) has the molecular formula C32H42N6O3 and a molecular weight of 558.73 g/mol. Its IUPAC name is tert-butyl 3-[[2-[4-(3-piperidin-1-ylpropylcarbamoyl)phenyl]-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-[4-(3-piperidin-1-ylpropylcarbamoyl)phenyl]-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate
PubChem CID142467184
Molecular FormulaC32H42N6O3
Molecular Weight558.73 g/mol
Exact Mass558.33
IUPAC Nametert-butyl 3-[[2-[4-(3-piperidin-1-ylpropylcarbamoyl)phenyl]-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(-c3ccc(C(=O)NCCCN4CCCCC4)cc3)nc3ccncc23)C1
InChIInChI=1S/C32H42N6O3/c1-32(2,3)41-31(40)38-19-13-25(22-38)35-29-20-28(36-27-12-15-33-21-26(27)29)23-8-10-24(11-9-23)30(39)34-14-7-18-37-16-5-4-6-17-37/h8-12,15,20-21,25H,4-7,13-14,16-19,22H2,1-3H3,(H,34,39)(H,35,36)
InChIKeyWBZDAEIUGKSANL-UHFFFAOYSA-N
XLogP5.32
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.73
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3-[[2-[4-(3-piperidin-1-ylpropylcarbamoyl)phenyl]-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-[4-(3-piperidin-1-ylpropylcarbamoyl)phenyl]-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate (CID 142467184) is tert-butyl 3-[[2-[4-(3-piperidin-1-ylpropylcarbamoyl)phenyl]-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-[4-(3-piperidin-1-ylpropylcarbamoyl)phenyl]-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-[4-(3-piperidin-1-ylpropylcarbamoyl)phenyl]-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cc(-c3ccc(C(=O)NCCCN4CCCCC4)cc3)nc3ccncc23)C1.
What is the InChIKey of tert-butyl 3-[[2-[4-(3-piperidin-1-ylpropylcarbamoyl)phenyl]-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is WBZDAEIUGKSANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O3/c1-32(2,3)41-31(40)38-19-13-25(22-38)35-29-20-28(36-27-12-15-33-21-26(27)29)23-8-10-24(11-9-23)30(39)34-14-7-18-37-16-5-4-6-17-37/h8-12,15,20-21,25H,4-7,13-14,16-19,22H2,1-3H3,(H,34,39)(H,35,36).
What are the key properties of tert-butyl 3-[[2-[4-(3-piperidin-1-ylpropylcarbamoyl)phenyl]-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[2-[4-(3-piperidin-1-ylpropylcarbamoyl)phenyl]-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 558.73 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-[4-(3-piperidin-1-ylpropylcarbamoyl)phenyl]-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 142467184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).