tert-butyl N-[(1R,2S,3S,5S)-8-[3-[5-chloro-3-(dimethylamino)quinoxalin-6-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate

C33H41ClFN9O3 — CID 155673161

IUPACtert-butyl N-[(1R,2S,3S,5S)-8-[3-[5-chloro-3-(dimethylamino)quinoxalin-6-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate
SMILESCc1nc2c(-c3ccc4ncc(N(C)C)nc4c3Cl)nn(C3CCCCO3)c2nc1N1[C@H]2CC[C@@H]1[C@@H](F)[C@@H](NC(=O)OC(C)(C)C)C2
InChIInChI=1S/C33H41ClFN9O3/c1-17-30(43-18-10-13-22(43)26(35)21(15-18)38-32(45)47-33(2,3)4)40-31-29(37-17)27(41-44(31)24-9-7-8-14-46-24)19-11-12-20-28(25(19)34)39-23(16-36-20)42(5)6/h11-12,16,18,21-22,24,26H,7-10,13-15H2,1-6H3,(H,38,45)/t18-,21-,22+,24?,26-/m0/s1
InChIKeySNSVTFVRFLBJGB-VHUGTDPNSA-N
MW666.20 g/mol
LogP6.14
Rot. Bonds5

About tert-butyl N-[(1R,2S,3S,5S)-8-[3-[5-chloro-3-(dimethylamino)quinoxalin-6-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate

tert-butyl N-[(1R,2S,3S,5S)-8-[3-[5-chloro-3-(dimethylamino)quinoxalin-6-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate (PubChem CID 155673161) has the molecular formula C33H41ClFN9O3 and a molecular weight of 666.20 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S,3S,5S)-8-[3-[5-chloro-3-(dimethylamino)quinoxalin-6-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S,3S,5S)-8-[3-[5-chloro-3-(dimethylamino)quinoxalin-6-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate
PubChem CID155673161
Molecular FormulaC33H41ClFN9O3
Molecular Weight666.20 g/mol
Exact Mass665.30
IUPAC Nametert-butyl N-[(1R,2S,3S,5S)-8-[3-[5-chloro-3-(dimethylamino)quinoxalin-6-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate
SMILESCc1nc2c(-c3ccc4ncc(N(C)C)nc4c3Cl)nn(C3CCCCO3)c2nc1N1[C@H]2CC[C@@H]1[C@@H](F)[C@@H](NC(=O)OC(C)(C)C)C2
InChIInChI=1S/C33H41ClFN9O3/c1-17-30(43-18-10-13-22(43)26(35)21(15-18)38-32(45)47-33(2,3)4)40-31-29(37-17)27(41-44(31)24-9-7-8-14-46-24)19-11-12-20-28(25(19)34)39-23(16-36-20)42(5)6/h11-12,16,18,21-22,24,26H,7-10,13-15H2,1-6H3,(H,38,45)/t18-,21-,22+,24?,26-/m0/s1
InChIKeySNSVTFVRFLBJGB-VHUGTDPNSA-N
XLogP6.14
TPSA123.42 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.20
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[(1R,2S,3S,5S)-8-[3-[5-chloro-3-(dimethylamino)quinoxalin-6-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S,3S,5S)-8-[3-[5-chloro-3-(dimethylamino)quinoxalin-6-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S,3S,5S)-8-[3-[5-chloro-3-(dimethylamino)quinoxalin-6-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate (CID 155673161) is tert-butyl N-[(1R,2S,3S,5S)-8-[3-[5-chloro-3-(dimethylamino)quinoxalin-6-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S,3S,5S)-8-[3-[5-chloro-3-(dimethylamino)quinoxalin-6-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S,3S,5S)-8-[3-[5-chloro-3-(dimethylamino)quinoxalin-6-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate is Cc1nc2c(-c3ccc4ncc(N(C)C)nc4c3Cl)nn(C3CCCCO3)c2nc1N1[C@H]2CC[C@@H]1[C@@H](F)[C@@H](NC(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl N-[(1R,2S,3S,5S)-8-[3-[5-chloro-3-(dimethylamino)quinoxalin-6-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The InChIKey is SNSVTFVRFLBJGB-VHUGTDPNSA-N. The full InChI is InChI=1S/C33H41ClFN9O3/c1-17-30(43-18-10-13-22(43)26(35)21(15-18)38-32(45)47-33(2,3)4)40-31-29(37-17)27(41-44(31)24-9-7-8-14-46-24)19-11-12-20-28(25(19)34)39-23(16-36-20)42(5)6/h11-12,16,18,21-22,24,26H,7-10,13-15H2,1-6H3,(H,38,45)/t18-,21-,22+,24?,26-/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S,3S,5S)-8-[3-[5-chloro-3-(dimethylamino)quinoxalin-6-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
tert-butyl N-[(1R,2S,3S,5S)-8-[3-[5-chloro-3-(dimethylamino)quinoxalin-6-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate has a molecular weight of 666.20 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S,3S,5S)-8-[3-[5-chloro-3-(dimethylamino)quinoxalin-6-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate is sourced from PubChem (CID 155673161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).