tert-butyl N-[3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]oxy]propyl]carbamate

C29H40N6O5 — CID 122595671

IUPACtert-butyl N-[3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]oxy]propyl]carbamate
SMILESC[C@@H]1COCCN1c1cc(OCCCNC(=O)OC(C)(C)C)c2ccnc(-c3ccnn3C3CCCCO3)c2n1
InChIInChI=1S/C29H40N6O5/c1-20-19-37-17-14-34(20)24-18-23(38-16-7-11-31-28(36)40-29(2,3)4)21-9-12-30-27(26(21)33-24)22-10-13-32-35(22)25-8-5-6-15-39-25/h9-10,12-13,18,20,25H,5-8,11,14-17,19H2,1-4H3,(H,31,36)/t20-,25?/m1/s1
InChIKeyXYGZHTSKHQWLHK-VGOKPJQXSA-N
MW552.68 g/mol
LogP4.71
Rot. Bonds8

About tert-butyl N-[3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]oxy]propyl]carbamate

tert-butyl N-[3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]oxy]propyl]carbamate (PubChem CID 122595671) has the molecular formula C29H40N6O5 and a molecular weight of 552.68 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]oxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]oxy]propyl]carbamate
PubChem CID122595671
Molecular FormulaC29H40N6O5
Molecular Weight552.68 g/mol
Exact Mass552.31
IUPAC Nametert-butyl N-[3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]oxy]propyl]carbamate
SMILESC[C@@H]1COCCN1c1cc(OCCCNC(=O)OC(C)(C)C)c2ccnc(-c3ccnn3C3CCCCO3)c2n1
InChIInChI=1S/C29H40N6O5/c1-20-19-37-17-14-34(20)24-18-23(38-16-7-11-31-28(36)40-29(2,3)4)21-9-12-30-27(26(21)33-24)22-10-13-32-35(22)25-8-5-6-15-39-25/h9-10,12-13,18,20,25H,5-8,11,14-17,19H2,1-4H3,(H,31,36)/t20-,25?/m1/s1
InChIKeyXYGZHTSKHQWLHK-VGOKPJQXSA-N
XLogP4.71
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.68
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]oxy]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]oxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]oxy]propyl]carbamate (CID 122595671) is tert-butyl N-[3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]oxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]oxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]oxy]propyl]carbamate is C[C@@H]1COCCN1c1cc(OCCCNC(=O)OC(C)(C)C)c2ccnc(-c3ccnn3C3CCCCO3)c2n1.
What is the InChIKey of tert-butyl N-[3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]oxy]propyl]carbamate?
The InChIKey is XYGZHTSKHQWLHK-VGOKPJQXSA-N. The full InChI is InChI=1S/C29H40N6O5/c1-20-19-37-17-14-34(20)24-18-23(38-16-7-11-31-28(36)40-29(2,3)4)21-9-12-30-27(26(21)33-24)22-10-13-32-35(22)25-8-5-6-15-39-25/h9-10,12-13,18,20,25H,5-8,11,14-17,19H2,1-4H3,(H,31,36)/t20-,25?/m1/s1.
What are the key properties of tert-butyl N-[3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]oxy]propyl]carbamate?
tert-butyl N-[3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]oxy]propyl]carbamate has a molecular weight of 552.68 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]oxy]propyl]carbamate is sourced from PubChem (CID 122595671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).