tert-butyl N-[[4-methyl-1-[3-[(4S)-4-methyl-6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate

C34H45N9O3S — CID 135388762

IUPACtert-butyl N-[[4-methyl-1-[3-[(4S)-4-methyl-6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate
SMILESC[C@H]1CCN(c2nn(C3CCCCO3)c3nc(N4CCC(C)(CNC(=O)OC(C)(C)C)CC4)cnc23)c2ccc(-c3nccs3)nc21
InChIInChI=1S/C34H45N9O3S/c1-22-11-15-42(24-10-9-23(38-27(22)24)31-35-14-19-47-31)30-28-29(43(40-30)26-8-6-7-18-45-26)39-25(20-36-28)41-16-12-34(5,13-17-41)21-37-32(44)46-33(2,3)4/h9-10,14,19-20,22,26H,6-8,11-13,15-18,21H2,1-5H3,(H,37,44)/t22-,26?/m0/s1
InChIKeyXIOUAONGUUBWQH-CHQVSRGASA-N
MW659.86 g/mol
LogP6.82
Rot. Bonds6

About tert-butyl N-[[4-methyl-1-[3-[(4S)-4-methyl-6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate

tert-butyl N-[[4-methyl-1-[3-[(4S)-4-methyl-6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate (PubChem CID 135388762) has the molecular formula C34H45N9O3S and a molecular weight of 659.86 g/mol. Its IUPAC name is tert-butyl N-[[4-methyl-1-[3-[(4S)-4-methyl-6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-methyl-1-[3-[(4S)-4-methyl-6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate
PubChem CID135388762
Molecular FormulaC34H45N9O3S
Molecular Weight659.86 g/mol
Exact Mass659.34
IUPAC Nametert-butyl N-[[4-methyl-1-[3-[(4S)-4-methyl-6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate
SMILESC[C@H]1CCN(c2nn(C3CCCCO3)c3nc(N4CCC(C)(CNC(=O)OC(C)(C)C)CC4)cnc23)c2ccc(-c3nccs3)nc21
InChIInChI=1S/C34H45N9O3S/c1-22-11-15-42(24-10-9-23(38-27(22)24)31-35-14-19-47-31)30-28-29(43(40-30)26-8-6-7-18-45-26)39-25(20-36-28)41-16-12-34(5,13-17-41)21-37-32(44)46-33(2,3)4/h9-10,14,19-20,22,26H,6-8,11-13,15-18,21H2,1-5H3,(H,37,44)/t22-,26?/m0/s1
InChIKeyXIOUAONGUUBWQH-CHQVSRGASA-N
XLogP6.82
TPSA123.42 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500659.86
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[[4-methyl-1-[3-[(4S)-4-methyl-6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-methyl-1-[3-[(4S)-4-methyl-6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-methyl-1-[3-[(4S)-4-methyl-6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate (CID 135388762) is tert-butyl N-[[4-methyl-1-[3-[(4S)-4-methyl-6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-methyl-1-[3-[(4S)-4-methyl-6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-methyl-1-[3-[(4S)-4-methyl-6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate is C[C@H]1CCN(c2nn(C3CCCCO3)c3nc(N4CCC(C)(CNC(=O)OC(C)(C)C)CC4)cnc23)c2ccc(-c3nccs3)nc21.
What is the InChIKey of tert-butyl N-[[4-methyl-1-[3-[(4S)-4-methyl-6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate?
The InChIKey is XIOUAONGUUBWQH-CHQVSRGASA-N. The full InChI is InChI=1S/C34H45N9O3S/c1-22-11-15-42(24-10-9-23(38-27(22)24)31-35-14-19-47-31)30-28-29(43(40-30)26-8-6-7-18-45-26)39-25(20-36-28)41-16-12-34(5,13-17-41)21-37-32(44)46-33(2,3)4/h9-10,14,19-20,22,26H,6-8,11-13,15-18,21H2,1-5H3,(H,37,44)/t22-,26?/m0/s1.
What are the key properties of tert-butyl N-[[4-methyl-1-[3-[(4S)-4-methyl-6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate?
tert-butyl N-[[4-methyl-1-[3-[(4S)-4-methyl-6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate has a molecular weight of 659.86 g/mol, XLogP of 6.82, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-methyl-1-[3-[(4S)-4-methyl-6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 135388762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).