tert-butyl 4-[[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoyl]amino]piperidine-1-carboxylate

C33H44N6O3 — CID 142467193

IUPACtert-butyl 4-[[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)cc2)CC1
InChIInChI=1S/C33H44N6O3/c1-33(2,3)42-32(41)39-20-13-26(14-21-39)36-31(40)25-10-8-24(9-11-25)29-22-30(27-23-34-16-12-28(27)37-29)35-15-7-19-38-17-5-4-6-18-38/h8-12,16,22-23,26H,4-7,13-15,17-21H2,1-3H3,(H,35,37)(H,36,40)
InChIKeyPPTORCYZRIVPDU-UHFFFAOYSA-N
MW572.75 g/mol
LogP5.71
Rot. Bonds8

About tert-butyl 4-[[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoyl]amino]piperidine-1-carboxylate (PubChem CID 142467193) has the molecular formula C33H44N6O3 and a molecular weight of 572.75 g/mol. Its IUPAC name is tert-butyl 4-[[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoyl]amino]piperidine-1-carboxylate
PubChem CID142467193
Molecular FormulaC33H44N6O3
Molecular Weight572.75 g/mol
Exact Mass572.35
IUPAC Nametert-butyl 4-[[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)cc2)CC1
InChIInChI=1S/C33H44N6O3/c1-33(2,3)42-32(41)39-20-13-26(14-21-39)36-31(40)25-10-8-24(9-11-25)29-22-30(27-23-34-16-12-28(27)37-29)35-15-7-19-38-17-5-4-6-18-38/h8-12,16,22-23,26H,4-7,13-15,17-21H2,1-3H3,(H,35,37)(H,36,40)
InChIKeyPPTORCYZRIVPDU-UHFFFAOYSA-N
XLogP5.71
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.75
LogP ≤ 55.71
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 4-[[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoyl]amino]piperidine-1-carboxylate (CID 142467193) is tert-butyl 4-[[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoyl]amino]piperidine-1-carboxylate?
The InChIKey is PPTORCYZRIVPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N6O3/c1-33(2,3)42-32(41)39-20-13-26(14-21-39)36-31(40)25-10-8-24(9-11-25)29-22-30(27-23-34-16-12-28(27)37-29)35-15-7-19-38-17-5-4-6-18-38/h8-12,16,22-23,26H,4-7,13-15,17-21H2,1-3H3,(H,35,37)(H,36,40).
What are the key properties of tert-butyl 4-[[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoyl]amino]piperidine-1-carboxylate has a molecular weight of 572.75 g/mol, XLogP of 5.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 142467193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).