tert-butyl-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamic acid

C32H40N8O3 — CID 135388043

IUPACtert-butyl-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamic acid
SMILESCOc1ccc(Cn2nc(N3CCCc4ncccc43)c3ncc(N4CCC(C)(CN(C(=O)O)C(C)(C)C)C4)nc32)cc1
InChIInChI=1S/C32H40N8O3/c1-31(2,3)39(30(41)42)21-32(4)14-17-37(20-32)26-18-34-27-28(35-26)40(19-22-10-12-23(43-5)13-11-22)36-29(27)38-16-7-8-24-25(38)9-6-15-33-24/h6,9-13,15,18H,7-8,14,16-17,19-21H2,1-5H3,(H,41,42)
InChIKeyXQZYWMDOAHCMBK-UHFFFAOYSA-N
MW584.73 g/mol
LogP5.36
Rot. Bonds7

About tert-butyl-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamic acid

tert-butyl-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamic acid (PubChem CID 135388043) has the molecular formula C32H40N8O3 and a molecular weight of 584.73 g/mol. Its IUPAC name is tert-butyl-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamic acid
PubChem CID135388043
Molecular FormulaC32H40N8O3
Molecular Weight584.73 g/mol
Exact Mass584.32
IUPAC Nametert-butyl-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamic acid
SMILESCOc1ccc(Cn2nc(N3CCCc4ncccc43)c3ncc(N4CCC(C)(CN(C(=O)O)C(C)(C)C)C4)nc32)cc1
InChIInChI=1S/C32H40N8O3/c1-31(2,3)39(30(41)42)21-32(4)14-17-37(20-32)26-18-34-27-28(35-26)40(19-22-10-12-23(43-5)13-11-22)36-29(27)38-16-7-8-24-25(38)9-6-15-33-24/h6,9-13,15,18H,7-8,14,16-17,19-21H2,1-5H3,(H,41,42)
InChIKeyXQZYWMDOAHCMBK-UHFFFAOYSA-N
XLogP5.36
TPSA112.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.73
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamic acid (CID 135388043) is tert-butyl-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamic acid is COc1ccc(Cn2nc(N3CCCc4ncccc43)c3ncc(N4CCC(C)(CN(C(=O)O)C(C)(C)C)C4)nc32)cc1.
What is the InChIKey of tert-butyl-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamic acid?
The InChIKey is XQZYWMDOAHCMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N8O3/c1-31(2,3)39(30(41)42)21-32(4)14-17-37(20-32)26-18-34-27-28(35-26)40(19-22-10-12-23(43-5)13-11-22)36-29(27)38-16-7-8-24-25(38)9-6-15-33-24/h6,9-13,15,18H,7-8,14,16-17,19-21H2,1-5H3,(H,41,42).
What are the key properties of tert-butyl-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamic acid?
tert-butyl-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamic acid has a molecular weight of 584.73 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamic acid is sourced from PubChem (CID 135388043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).