benzyl N-[3-(3-hydroxyazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;tert-butyl formate

C23H28N4O5 — CID 174778758

IUPACbenzyl N-[3-(3-hydroxyazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;tert-butyl formate
SMILESCC(C)(C)OC=O.O=C(Nc1cnc2[nH]cc(C3(O)CNC3)c2c1)OCc1ccccc1
InChIInChI=1S/C18H18N4O3.C5H10O2/c23-17(25-9-12-4-2-1-3-5-12)22-13-6-14-15(18(24)10-19-11-18)8-21-16(14)20-7-13;1-5(2,3)7-4-6/h1-8,19,24H,9-11H2,(H,20,21)(H,22,23);4H,1-3H3
InChIKeyLLRWKTVNWDYHSS-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.06
Rot. Bonds5

About benzyl N-[3-(3-hydroxyazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;tert-butyl formate

benzyl N-[3-(3-hydroxyazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;tert-butyl formate (PubChem CID 174778758) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is benzyl N-[3-(3-hydroxyazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;tert-butyl formate.

Molecular Properties

Compound Namebenzyl N-[3-(3-hydroxyazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;tert-butyl formate
PubChem CID174778758
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Namebenzyl N-[3-(3-hydroxyazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;tert-butyl formate
SMILESCC(C)(C)OC=O.O=C(Nc1cnc2[nH]cc(C3(O)CNC3)c2c1)OCc1ccccc1
InChIInChI=1S/C18H18N4O3.C5H10O2/c23-17(25-9-12-4-2-1-3-5-12)22-13-6-14-15(18(24)10-19-11-18)8-21-16(14)20-7-13;1-5(2,3)7-4-6/h1-8,19,24H,9-11H2,(H,20,21)(H,22,23);4H,1-3H3
InChIKeyLLRWKTVNWDYHSS-UHFFFAOYSA-N
XLogP3.06
TPSA125.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[5-[5-(phenylmethoxycarbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,4-dihydro-2H-pyridin-1-yl] 2,2-dimethylpropanoate
CID 174778767
benzyl N-[3-(1-prop-2-enoylazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 134445682
tert-butyl formate;propan-2-yl N-(3-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamate
CID 175294362
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
benzyl N-[3-[1-(3-oxopent-1-en-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 163953018
tert-butyl N-[3-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 69377561
tert-butyl N-[3-(3-amino-3-oxo-2-phenylprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 69377566
tert-butyl 5-(phenylmethoxycarbonylamino)pyrrolo[2,3-b]pyridine-1-carboxylate
CID 154465946
3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid
CID 69377019
(3-fluorophenyl)methyl N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 141415791
benzyl N-[(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]carbamate
CID 131742397
benzyl N-[3-(3-formyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enyl]carbamate
CID 169472347

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(3-hydroxyazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;tert-butyl formate?
The IUPAC name of benzyl N-[3-(3-hydroxyazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;tert-butyl formate (CID 174778758) is benzyl N-[3-(3-hydroxyazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;tert-butyl formate.
What is the SMILES notation for benzyl N-[3-(3-hydroxyazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;tert-butyl formate?
The canonical SMILES for benzyl N-[3-(3-hydroxyazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;tert-butyl formate is CC(C)(C)OC=O.O=C(Nc1cnc2[nH]cc(C3(O)CNC3)c2c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(3-hydroxyazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;tert-butyl formate?
The InChIKey is LLRWKTVNWDYHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3.C5H10O2/c23-17(25-9-12-4-2-1-3-5-12)22-13-6-14-15(18(24)10-19-11-18)8-21-16(14)20-7-13;1-5(2,3)7-4-6/h1-8,19,24H,9-11H2,(H,20,21)(H,22,23);4H,1-3H3.
What are the key properties of benzyl N-[3-(3-hydroxyazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;tert-butyl formate?
benzyl N-[3-(3-hydroxyazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;tert-butyl formate has a molecular weight of 440.50 g/mol, XLogP of 3.06, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(3-hydroxyazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;tert-butyl formate is sourced from PubChem (CID 174778758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).