2-[2-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamoyloxy]ethyldisulfanyl]ethyl N-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate

C46H58N16O4S2 — CID 135388949

IUPAC2-[2-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamoyloxy]ethyldisulfanyl]ethyl N-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate
SMILESCC1(CNC(=O)OCCSSCCOC(=O)NCC2(C)CCN(c3cnc4c(N5CCCc6ncccc65)n[nH]c4n3)CC2)CCN(c2cnc3c(N4CCCc5ncccc54)n[nH]c3n2)CC1
InChIInChI=1S/C46H58N16O4S2/c1-45(11-19-59(20-12-45)35-27-49-37-39(53-35)55-57-41(37)61-17-5-7-31-33(61)9-3-15-47-31)29-51-43(63)65-23-25-67-68-26-24-66-44(64)52-30-46(2)13-21-60(22-14-46)36-28-50-38-40(54-36)56-58-42(38)62-18-6-8-32-34(62)10-4-16-48-32/h3-4,9-10,15-16,27-28H,5-8,11-14,17-26,29-30H2,1-2H3,(H,51,63)(H,52,64)(H,53,55,57)(H,54,56,58)
InChIKeyWTOVMKYGZGTWPM-UHFFFAOYSA-N
MW963.21 g/mol
LogP6.72
Rot. Bonds15

About 2-[2-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamoyloxy]ethyldisulfanyl]ethyl N-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate

2-[2-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamoyloxy]ethyldisulfanyl]ethyl N-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate (PubChem CID 135388949) has the molecular formula C46H58N16O4S2 and a molecular weight of 963.21 g/mol. Its IUPAC name is 2-[2-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamoyloxy]ethyldisulfanyl]ethyl N-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Name2-[2-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamoyloxy]ethyldisulfanyl]ethyl N-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate
PubChem CID135388949
Molecular FormulaC46H58N16O4S2
Molecular Weight963.21 g/mol
Exact Mass962.43
IUPAC Name2-[2-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamoyloxy]ethyldisulfanyl]ethyl N-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate
SMILESCC1(CNC(=O)OCCSSCCOC(=O)NCC2(C)CCN(c3cnc4c(N5CCCc6ncccc65)n[nH]c4n3)CC2)CCN(c2cnc3c(N4CCCc5ncccc54)n[nH]c3n2)CC1
InChIInChI=1S/C46H58N16O4S2/c1-45(11-19-59(20-12-45)35-27-49-37-39(53-35)55-57-41(37)61-17-5-7-31-33(61)9-3-15-47-31)29-51-43(63)65-23-25-67-68-26-24-66-44(64)52-30-46(2)13-21-60(22-14-46)36-28-50-38-40(54-36)56-58-42(38)62-18-6-8-32-34(62)10-4-16-48-32/h3-4,9-10,15-16,27-28H,5-8,11-14,17-26,29-30H2,1-2H3,(H,51,63)(H,52,64)(H,53,55,57)(H,54,56,58)
InChIKeyWTOVMKYGZGTWPM-UHFFFAOYSA-N
XLogP6.72
TPSA224.32 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.21
LogP ≤ 56.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-[2-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamoyloxy]ethyldisulfanyl]ethyl N-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamoyloxy]ethyldisulfanyl]ethyl N-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate?
The IUPAC name of 2-[2-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamoyloxy]ethyldisulfanyl]ethyl N-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate (CID 135388949) is 2-[2-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamoyloxy]ethyldisulfanyl]ethyl N-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate.
What is the SMILES notation for 2-[2-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamoyloxy]ethyldisulfanyl]ethyl N-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate?
The canonical SMILES for 2-[2-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamoyloxy]ethyldisulfanyl]ethyl N-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate is CC1(CNC(=O)OCCSSCCOC(=O)NCC2(C)CCN(c3cnc4c(N5CCCc6ncccc65)n[nH]c4n3)CC2)CCN(c2cnc3c(N4CCCc5ncccc54)n[nH]c3n2)CC1.
What is the InChIKey of 2-[2-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamoyloxy]ethyldisulfanyl]ethyl N-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate?
The InChIKey is WTOVMKYGZGTWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58N16O4S2/c1-45(11-19-59(20-12-45)35-27-49-37-39(53-35)55-57-41(37)61-17-5-7-31-33(61)9-3-15-47-31)29-51-43(63)65-23-25-67-68-26-24-66-44(64)52-30-46(2)13-21-60(22-14-46)36-28-50-38-40(54-36)56-58-42(38)62-18-6-8-32-34(62)10-4-16-48-32/h3-4,9-10,15-16,27-28H,5-8,11-14,17-26,29-30H2,1-2H3,(H,51,63)(H,52,64)(H,53,55,57)(H,54,56,58).
What are the key properties of 2-[2-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamoyloxy]ethyldisulfanyl]ethyl N-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate?
2-[2-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamoyloxy]ethyldisulfanyl]ethyl N-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate has a molecular weight of 963.21 g/mol, XLogP of 6.72, 15 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamoyloxy]ethyldisulfanyl]ethyl N-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 135388949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).