tert-butyl N-[(1S)-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[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate

C37H46N8O3 — CID 155774175

IUPACtert-butyl N-[(1S)-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[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
SMILESCc1nc2c(N3CCCc4ncccc43)nn(C3CCCCO3)c2nc1N1CCC2(CC1)Cc1ccccc1[C@H]2NC(=O)OC(C)(C)C
InChIInChI=1S/C37H46N8O3/c1-24-32(43-20-16-37(17-21-43)23-25-11-5-6-12-26(25)31(37)40-35(46)48-36(2,3)4)41-33-30(39-24)34(42-45(33)29-15-7-8-22-47-29)44-19-10-13-27-28(44)14-9-18-38-27/h5-6,9,11-12,14,18,29,31H,7-8,10,13,15-17,19-23H2,1-4H3,(H,40,46)/t29?,31-/m1/s1
InChIKeyMNSPKXRQAYHALE-ZGVDRVBQSA-N
MW650.83 g/mol
LogP6.72
Rot. Bonds4

About tert-butyl N-[(1S)-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[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate

tert-butyl N-[(1S)-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[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate (PubChem CID 155774175) has the molecular formula C37H46N8O3 and a molecular weight of 650.83 g/mol. Its IUPAC name is tert-butyl N-[(1S)-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[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-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[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
PubChem CID155774175
Molecular FormulaC37H46N8O3
Molecular Weight650.83 g/mol
Exact Mass650.37
IUPAC Nametert-butyl N-[(1S)-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[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
SMILESCc1nc2c(N3CCCc4ncccc43)nn(C3CCCCO3)c2nc1N1CCC2(CC1)Cc1ccccc1[C@H]2NC(=O)OC(C)(C)C
InChIInChI=1S/C37H46N8O3/c1-24-32(43-20-16-37(17-21-43)23-25-11-5-6-12-26(25)31(37)40-35(46)48-36(2,3)4)41-33-30(39-24)34(42-45(33)29-15-7-8-22-47-29)44-19-10-13-27-28(44)14-9-18-38-27/h5-6,9,11-12,14,18,29,31H,7-8,10,13,15-17,19-23H2,1-4H3,(H,40,46)/t29?,31-/m1/s1
InChIKeyMNSPKXRQAYHALE-ZGVDRVBQSA-N
XLogP6.72
TPSA110.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.83
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[(1S)-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[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate with MolForge

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Related Compounds

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CID 142484381
CID 142484381
CID 155774117
CID 155774117
CID 155774132
CID 155774132
CID 155774239
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CID 155774274
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CID 155774287
CID 155774287
CID 156119507
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CID 156119585
CID 156119585

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-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[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-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[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate (CID 155774175) is tert-butyl N-[(1S)-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[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-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[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-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[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate is Cc1nc2c(N3CCCc4ncccc43)nn(C3CCCCO3)c2nc1N1CCC2(CC1)Cc1ccccc1[C@H]2NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S)-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[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?
The InChIKey is MNSPKXRQAYHALE-ZGVDRVBQSA-N. The full InChI is InChI=1S/C37H46N8O3/c1-24-32(43-20-16-37(17-21-43)23-25-11-5-6-12-26(25)31(37)40-35(46)48-36(2,3)4)41-33-30(39-24)34(42-45(33)29-15-7-8-22-47-29)44-19-10-13-27-28(44)14-9-18-38-27/h5-6,9,11-12,14,18,29,31H,7-8,10,13,15-17,19-23H2,1-4H3,(H,40,46)/t29?,31-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-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[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?
tert-butyl N-[(1S)-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[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate has a molecular weight of 650.83 g/mol, XLogP of 6.72, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-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[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate is sourced from PubChem (CID 155774175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).