tert-butyl N-[(3R)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate

C36H44N8O4 — CID 155774388

IUPACtert-butyl N-[(3R)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate
SMILESCc1nc2c(N3CCCc4ncccc43)nn(C3CCCCO3)c2nc1N1CCC2(CC1)Oc1ccccc1[C@H]2NC(=O)OC(C)(C)C
InChIInChI=1S/C36H44N8O4/c1-23-31(42-20-16-36(17-21-42)30(39-34(45)48-35(2,3)4)24-11-5-6-14-27(24)47-36)40-32-29(38-23)33(41-44(32)28-15-7-8-22-46-28)43-19-10-12-25-26(43)13-9-18-37-25/h5-6,9,11,13-14,18,28,30H,7-8,10,12,15-17,19-22H2,1-4H3,(H,39,45)/t28?,30-/m1/s1
InChIKeyUYMMMXOVCRQBFK-FUJFQHJFSA-N
MW652.80 g/mol
LogP6.31
Rot. Bonds4

About tert-butyl N-[(3R)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate

tert-butyl N-[(3R)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate (PubChem CID 155774388) has the molecular formula C36H44N8O4 and a molecular weight of 652.80 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate
PubChem CID155774388
Molecular FormulaC36H44N8O4
Molecular Weight652.80 g/mol
Exact Mass652.35
IUPAC Nametert-butyl N-[(3R)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate
SMILESCc1nc2c(N3CCCc4ncccc43)nn(C3CCCCO3)c2nc1N1CCC2(CC1)Oc1ccccc1[C@H]2NC(=O)OC(C)(C)C
InChIInChI=1S/C36H44N8O4/c1-23-31(42-20-16-36(17-21-42)30(39-34(45)48-35(2,3)4)24-11-5-6-14-27(24)47-36)40-32-29(38-23)33(41-44(32)28-15-7-8-22-46-28)43-19-10-12-25-26(43)13-9-18-37-25/h5-6,9,11,13-14,18,28,30H,7-8,10,12,15-17,19-22H2,1-4H3,(H,39,45)/t28?,30-/m1/s1
InChIKeyUYMMMXOVCRQBFK-FUJFQHJFSA-N
XLogP6.31
TPSA119.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500652.80
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[(3R)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate (CID 155774388) is tert-butyl N-[(3R)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate is Cc1nc2c(N3CCCc4ncccc43)nn(C3CCCCO3)c2nc1N1CCC2(CC1)Oc1ccccc1[C@H]2NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3R)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate?
The InChIKey is UYMMMXOVCRQBFK-FUJFQHJFSA-N. The full InChI is InChI=1S/C36H44N8O4/c1-23-31(42-20-16-36(17-21-42)30(39-34(45)48-35(2,3)4)24-11-5-6-14-27(24)47-36)40-32-29(38-23)33(41-44(32)28-15-7-8-22-46-28)43-19-10-12-25-26(43)13-9-18-37-25/h5-6,9,11,13-14,18,28,30H,7-8,10,12,15-17,19-22H2,1-4H3,(H,39,45)/t28?,30-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate?
tert-butyl N-[(3R)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate has a molecular weight of 652.80 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate is sourced from PubChem (CID 155774388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).