(3-methyloxetan-3-yl) (1S,5R)-6-[2-(1H-pyrazolo[3,4-b]pyridine-5-carbonylamino)ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C19H23N5O4 — CID 162501995

IUPAC(3-methyloxetan-3-yl) (1S,5R)-6-[2-(1H-pyrazolo[3,4-b]pyridine-5-carbonylamino)ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC1(OC(=O)N2C[C@@H]3C(CCNC(=O)c4cnc5[nH]ncc5c4)[C@@H]3C2)COC1
InChIInChI=1S/C19H23N5O4/c1-19(9-27-10-19)28-18(26)24-7-14-13(15(14)8-24)2-3-20-17(25)12-4-11-6-22-23-16(11)21-5-12/h4-6,13-15H,2-3,7-10H2,1H3,(H,20,25)(H,21,22,23)/t13?,14-,15+
InChIKeyQJLMJDPZVRRNJQ-GOOCMWNKSA-N
MW385.42 g/mol
LogP1.18
Rot. Bonds5

About (3-methyloxetan-3-yl) (1S,5R)-6-[2-(1H-pyrazolo[3,4-b]pyridine-5-carbonylamino)ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

(3-methyloxetan-3-yl) (1S,5R)-6-[2-(1H-pyrazolo[3,4-b]pyridine-5-carbonylamino)ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 162501995) has the molecular formula C19H23N5O4 and a molecular weight of 385.42 g/mol. Its IUPAC name is (3-methyloxetan-3-yl) (1S,5R)-6-[2-(1H-pyrazolo[3,4-b]pyridine-5-carbonylamino)ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Name(3-methyloxetan-3-yl) (1S,5R)-6-[2-(1H-pyrazolo[3,4-b]pyridine-5-carbonylamino)ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID162501995
Molecular FormulaC19H23N5O4
Molecular Weight385.42 g/mol
Exact Mass385.18
IUPAC Name(3-methyloxetan-3-yl) (1S,5R)-6-[2-(1H-pyrazolo[3,4-b]pyridine-5-carbonylamino)ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC1(OC(=O)N2C[C@@H]3C(CCNC(=O)c4cnc5[nH]ncc5c4)[C@@H]3C2)COC1
InChIInChI=1S/C19H23N5O4/c1-19(9-27-10-19)28-18(26)24-7-14-13(15(14)8-24)2-3-20-17(25)12-4-11-6-22-23-16(11)21-5-12/h4-6,13-15H,2-3,7-10H2,1H3,(H,20,25)(H,21,22,23)/t13?,14-,15+
InChIKeyQJLMJDPZVRRNJQ-GOOCMWNKSA-N
XLogP1.18
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-methyloxetan-3-yl) (1S,5R)-6-[2-(1H-pyrazolo[3,4-b]pyridine-5-carbonylamino)ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of (3-methyloxetan-3-yl) (1S,5R)-6-[2-(1H-pyrazolo[3,4-b]pyridine-5-carbonylamino)ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 162501995) is (3-methyloxetan-3-yl) (1S,5R)-6-[2-(1H-pyrazolo[3,4-b]pyridine-5-carbonylamino)ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for (3-methyloxetan-3-yl) (1S,5R)-6-[2-(1H-pyrazolo[3,4-b]pyridine-5-carbonylamino)ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for (3-methyloxetan-3-yl) (1S,5R)-6-[2-(1H-pyrazolo[3,4-b]pyridine-5-carbonylamino)ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC1(OC(=O)N2C[C@@H]3C(CCNC(=O)c4cnc5[nH]ncc5c4)[C@@H]3C2)COC1.
What is the InChIKey of (3-methyloxetan-3-yl) (1S,5R)-6-[2-(1H-pyrazolo[3,4-b]pyridine-5-carbonylamino)ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is QJLMJDPZVRRNJQ-GOOCMWNKSA-N. The full InChI is InChI=1S/C19H23N5O4/c1-19(9-27-10-19)28-18(26)24-7-14-13(15(14)8-24)2-3-20-17(25)12-4-11-6-22-23-16(11)21-5-12/h4-6,13-15H,2-3,7-10H2,1H3,(H,20,25)(H,21,22,23)/t13?,14-,15+.
What are the key properties of (3-methyloxetan-3-yl) (1S,5R)-6-[2-(1H-pyrazolo[3,4-b]pyridine-5-carbonylamino)ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
(3-methyloxetan-3-yl) (1S,5R)-6-[2-(1H-pyrazolo[3,4-b]pyridine-5-carbonylamino)ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 385.42 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyloxetan-3-yl) (1S,5R)-6-[2-(1H-pyrazolo[3,4-b]pyridine-5-carbonylamino)ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 162501995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).