benzyl N-[[(1S,6R,7S)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate

C29H32IN7O3S — CID 164850926

IUPACbenzyl N-[[(1S,6R,7S)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate
SMILESCc1csc([C@@]2(CNC(=O)OCc3ccccc3)[C@@H]3CCN(c4cnc5c(I)nn(C6CCCCO6)c5n4)C[C@@H]32)n1
InChIInChI=1S/C29H32IN7O3S/c1-18-16-41-27(33-18)29(17-32-28(38)40-15-19-7-3-2-4-8-19)20-10-11-36(14-21(20)29)22-13-31-24-25(30)35-37(26(24)34-22)23-9-5-6-12-39-23/h2-4,7-8,13,16,20-21,23H,5-6,9-12,14-15,17H2,1H3,(H,32,38)/t20-,21+,23?,29+/m1/s1
InChIKeyLXRIDWFOFOTYJB-XHFMEXEISA-N
MW685.59 g/mol
LogP5.22
Rot. Bonds7

About benzyl N-[[(1S,6R,7S)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate

benzyl N-[[(1S,6R,7S)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate (PubChem CID 164850926) has the molecular formula C29H32IN7O3S and a molecular weight of 685.59 g/mol. Its IUPAC name is benzyl N-[[(1S,6R,7S)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[(1S,6R,7S)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate
PubChem CID164850926
Molecular FormulaC29H32IN7O3S
Molecular Weight685.59 g/mol
Exact Mass685.13
IUPAC Namebenzyl N-[[(1S,6R,7S)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate
SMILESCc1csc([C@@]2(CNC(=O)OCc3ccccc3)[C@@H]3CCN(c4cnc5c(I)nn(C6CCCCO6)c5n4)C[C@@H]32)n1
InChIInChI=1S/C29H32IN7O3S/c1-18-16-41-27(33-18)29(17-32-28(38)40-15-19-7-3-2-4-8-19)20-10-11-36(14-21(20)29)22-13-31-24-25(30)35-37(26(24)34-22)23-9-5-6-12-39-23/h2-4,7-8,13,16,20-21,23H,5-6,9-12,14-15,17H2,1H3,(H,32,38)/t20-,21+,23?,29+/m1/s1
InChIKeyLXRIDWFOFOTYJB-XHFMEXEISA-N
XLogP5.22
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.59
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze benzyl N-[[(1S,6R,7S)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(1S,6R,7S)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[(1S,6R,7S)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate (CID 164850926) is benzyl N-[[(1S,6R,7S)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[(1S,6R,7S)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[(1S,6R,7S)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate is Cc1csc([C@@]2(CNC(=O)OCc3ccccc3)[C@@H]3CCN(c4cnc5c(I)nn(C6CCCCO6)c5n4)C[C@@H]32)n1.
What is the InChIKey of benzyl N-[[(1S,6R,7S)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate?
The InChIKey is LXRIDWFOFOTYJB-XHFMEXEISA-N. The full InChI is InChI=1S/C29H32IN7O3S/c1-18-16-41-27(33-18)29(17-32-28(38)40-15-19-7-3-2-4-8-19)20-10-11-36(14-21(20)29)22-13-31-24-25(30)35-37(26(24)34-22)23-9-5-6-12-39-23/h2-4,7-8,13,16,20-21,23H,5-6,9-12,14-15,17H2,1H3,(H,32,38)/t20-,21+,23?,29+/m1/s1.
What are the key properties of benzyl N-[[(1S,6R,7S)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate?
benzyl N-[[(1S,6R,7S)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate has a molecular weight of 685.59 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(1S,6R,7S)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate is sourced from PubChem (CID 164850926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).