tert-butyl N-[3-[[(1R,2R)-2-methoxycyclobutyl]carbamoyl]-5-[(2-oxo-1-pyridazin-3-yl-3-pyridinyl)amino]-[1,2]oxazolo[4,3-b]pyridin-7-yl]-N-methylcarbamate

C27H30N8O6 — CID 177200447

IUPACtert-butyl N-[3-[[(1R,2R)-2-methoxycyclobutyl]carbamoyl]-5-[(2-oxo-1-pyridazin-3-yl-3-pyridinyl)amino]-[1,2]oxazolo[4,3-b]pyridin-7-yl]-N-methylcarbamate
SMILESCO[C@@H]1CC[C@H]1NC(=O)c1onc2c(N(C)C(=O)OC(C)(C)C)cc(Nc3cccn(-c4cccnn4)c3=O)nc12
InChIInChI=1S/C27H30N8O6/c1-27(2,3)40-26(38)34(4)17-14-19(29-16-8-7-13-35(25(16)37)20-9-6-12-28-32-20)31-22-21(17)33-41-23(22)24(36)30-15-10-11-18(15)39-5/h6-9,12-15,18H,10-11H2,1-5H3,(H,29,31)(H,30,36)/t15-,18-/m1/s1
InChIKeyIVIQVCJGHIGBMF-CRAIPNDOSA-N
MW562.59 g/mol
LogP3.19
Rot. Bonds7

About tert-butyl N-[3-[[(1R,2R)-2-methoxycyclobutyl]carbamoyl]-5-[(2-oxo-1-pyridazin-3-yl-3-pyridinyl)amino]-[1,2]oxazolo[4,3-b]pyridin-7-yl]-N-methylcarbamate

tert-butyl N-[3-[[(1R,2R)-2-methoxycyclobutyl]carbamoyl]-5-[(2-oxo-1-pyridazin-3-yl-3-pyridinyl)amino]-[1,2]oxazolo[4,3-b]pyridin-7-yl]-N-methylcarbamate (PubChem CID 177200447) has the molecular formula C27H30N8O6 and a molecular weight of 562.59 g/mol. Its IUPAC name is tert-butyl N-[3-[[(1R,2R)-2-methoxycyclobutyl]carbamoyl]-5-[(2-oxo-1-pyridazin-3-yl-3-pyridinyl)amino]-[1,2]oxazolo[4,3-b]pyridin-7-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(1R,2R)-2-methoxycyclobutyl]carbamoyl]-5-[(2-oxo-1-pyridazin-3-yl-3-pyridinyl)amino]-[1,2]oxazolo[4,3-b]pyridin-7-yl]-N-methylcarbamate
PubChem CID177200447
Molecular FormulaC27H30N8O6
Molecular Weight562.59 g/mol
Exact Mass562.23
IUPAC Nametert-butyl N-[3-[[(1R,2R)-2-methoxycyclobutyl]carbamoyl]-5-[(2-oxo-1-pyridazin-3-yl-3-pyridinyl)amino]-[1,2]oxazolo[4,3-b]pyridin-7-yl]-N-methylcarbamate
SMILESCO[C@@H]1CC[C@H]1NC(=O)c1onc2c(N(C)C(=O)OC(C)(C)C)cc(Nc3cccn(-c4cccnn4)c3=O)nc12
InChIInChI=1S/C27H30N8O6/c1-27(2,3)40-26(38)34(4)17-14-19(29-16-8-7-13-35(25(16)37)20-9-6-12-28-32-20)31-22-21(17)33-41-23(22)24(36)30-15-10-11-18(15)39-5/h6-9,12-15,18H,10-11H2,1-5H3,(H,29,31)(H,30,36)/t15-,18-/m1/s1
InChIKeyIVIQVCJGHIGBMF-CRAIPNDOSA-N
XLogP3.19
TPSA166.60 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.59
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[3-[[(1R,2R)-2-methoxycyclobutyl]carbamoyl]-5-[(2-oxo-1-pyridazin-3-yl-3-pyridinyl)amino]-[1,2]oxazolo[4,3-b]pyridin-7-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(1R,2R)-2-methoxycyclobutyl]carbamoyl]-5-[(2-oxo-1-pyridazin-3-yl-3-pyridinyl)amino]-[1,2]oxazolo[4,3-b]pyridin-7-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[[(1R,2R)-2-methoxycyclobutyl]carbamoyl]-5-[(2-oxo-1-pyridazin-3-yl-3-pyridinyl)amino]-[1,2]oxazolo[4,3-b]pyridin-7-yl]-N-methylcarbamate (CID 177200447) is tert-butyl N-[3-[[(1R,2R)-2-methoxycyclobutyl]carbamoyl]-5-[(2-oxo-1-pyridazin-3-yl-3-pyridinyl)amino]-[1,2]oxazolo[4,3-b]pyridin-7-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[[(1R,2R)-2-methoxycyclobutyl]carbamoyl]-5-[(2-oxo-1-pyridazin-3-yl-3-pyridinyl)amino]-[1,2]oxazolo[4,3-b]pyridin-7-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[[(1R,2R)-2-methoxycyclobutyl]carbamoyl]-5-[(2-oxo-1-pyridazin-3-yl-3-pyridinyl)amino]-[1,2]oxazolo[4,3-b]pyridin-7-yl]-N-methylcarbamate is CO[C@@H]1CC[C@H]1NC(=O)c1onc2c(N(C)C(=O)OC(C)(C)C)cc(Nc3cccn(-c4cccnn4)c3=O)nc12.
What is the InChIKey of tert-butyl N-[3-[[(1R,2R)-2-methoxycyclobutyl]carbamoyl]-5-[(2-oxo-1-pyridazin-3-yl-3-pyridinyl)amino]-[1,2]oxazolo[4,3-b]pyridin-7-yl]-N-methylcarbamate?
The InChIKey is IVIQVCJGHIGBMF-CRAIPNDOSA-N. The full InChI is InChI=1S/C27H30N8O6/c1-27(2,3)40-26(38)34(4)17-14-19(29-16-8-7-13-35(25(16)37)20-9-6-12-28-32-20)31-22-21(17)33-41-23(22)24(36)30-15-10-11-18(15)39-5/h6-9,12-15,18H,10-11H2,1-5H3,(H,29,31)(H,30,36)/t15-,18-/m1/s1.
What are the key properties of tert-butyl N-[3-[[(1R,2R)-2-methoxycyclobutyl]carbamoyl]-5-[(2-oxo-1-pyridazin-3-yl-3-pyridinyl)amino]-[1,2]oxazolo[4,3-b]pyridin-7-yl]-N-methylcarbamate?
tert-butyl N-[3-[[(1R,2R)-2-methoxycyclobutyl]carbamoyl]-5-[(2-oxo-1-pyridazin-3-yl-3-pyridinyl)amino]-[1,2]oxazolo[4,3-b]pyridin-7-yl]-N-methylcarbamate has a molecular weight of 562.59 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(1R,2R)-2-methoxycyclobutyl]carbamoyl]-5-[(2-oxo-1-pyridazin-3-yl-3-pyridinyl)amino]-[1,2]oxazolo[4,3-b]pyridin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 177200447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).