tert-butyl N-[[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]carbamate

C32H40N8O3 — CID 135388045

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

About tert-butyl N-[[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]carbamate

tert-butyl N-[[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]carbamate (PubChem CID 135388045) has the molecular formula C32H40N8O3 and a molecular weight of 584.73 g/mol. Its IUPAC name is tert-butyl N-[[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]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[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]carbamate
PubChem CID135388045
Molecular FormulaC32H40N8O3
Molecular Weight584.73 g/mol
Exact Mass584.32
IUPAC Nametert-butyl N-[[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]carbamate
SMILESCOc1ccc(Cn2nc(N3CCCc4ncccc43)c3ncc(N4CCC(C)(CNC(=O)OC(C)(C)C)C4)nc32)cc1
InChIInChI=1S/C32H40N8O3/c1-31(2,3)43-30(41)35-20-32(4)14-17-38(21-32)26-18-34-27-28(36-26)40(19-22-10-12-23(42-5)13-11-22)37-29(27)39-16-7-8-24-25(39)9-6-15-33-24/h6,9-13,15,18H,7-8,14,16-17,19-21H2,1-5H3,(H,35,41)
InChIKeyIFBVVRCCIIEMRU-UHFFFAOYSA-N
XLogP5.10
TPSA110.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.73
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[[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]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[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]carbamate?
The IUPAC name of tert-butyl N-[[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]carbamate (CID 135388045) is tert-butyl N-[[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]carbamate.
What is the SMILES notation for tert-butyl N-[[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]carbamate?
The canonical SMILES for tert-butyl N-[[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]carbamate is COc1ccc(Cn2nc(N3CCCc4ncccc43)c3ncc(N4CCC(C)(CNC(=O)OC(C)(C)C)C4)nc32)cc1.
What is the InChIKey of tert-butyl N-[[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]carbamate?
The InChIKey is IFBVVRCCIIEMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N8O3/c1-31(2,3)43-30(41)35-20-32(4)14-17-38(21-32)26-18-34-27-28(36-26)40(19-22-10-12-23(42-5)13-11-22)37-29(27)39-16-7-8-24-25(39)9-6-15-33-24/h6,9-13,15,18H,7-8,14,16-17,19-21H2,1-5H3,(H,35,41).
What are the key properties of tert-butyl N-[[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]carbamate?
tert-butyl N-[[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]carbamate has a molecular weight of 584.73 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[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]carbamate is sourced from PubChem (CID 135388045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).