tert-butyl N-[(1S)-2-[[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)oxiran-2-yl]methoxy]-1-phenylethyl]carbamate

C24H29ClN4O4 — CID 140875612

IUPACtert-butyl N-[(1S)-2-[[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)oxiran-2-yl]methoxy]-1-phenylethyl]carbamate
SMILESCCn1ncc2cc(Cl)nc(C3OC3COC[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)c21
InChIInChI=1S/C24H29ClN4O4/c1-5-29-21-16(12-26-29)11-19(25)28-20(21)22-18(32-22)14-31-13-17(15-9-7-6-8-10-15)27-23(30)33-24(2,3)4/h6-12,17-18,22H,5,13-14H2,1-4H3,(H,27,30)/t17-,18?,22?/m1/s1
InChIKeyZTCTXEUPBPLJDZ-PDDLGQBUSA-N
MW472.97 g/mol
LogP4.83
Rot. Bonds8

About tert-butyl N-[(1S)-2-[[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)oxiran-2-yl]methoxy]-1-phenylethyl]carbamate

tert-butyl N-[(1S)-2-[[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)oxiran-2-yl]methoxy]-1-phenylethyl]carbamate (PubChem CID 140875612) has the molecular formula C24H29ClN4O4 and a molecular weight of 472.97 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)oxiran-2-yl]methoxy]-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)oxiran-2-yl]methoxy]-1-phenylethyl]carbamate
PubChem CID140875612
Molecular FormulaC24H29ClN4O4
Molecular Weight472.97 g/mol
Exact Mass472.19
IUPAC Nametert-butyl N-[(1S)-2-[[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)oxiran-2-yl]methoxy]-1-phenylethyl]carbamate
SMILESCCn1ncc2cc(Cl)nc(C3OC3COC[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)c21
InChIInChI=1S/C24H29ClN4O4/c1-5-29-21-16(12-26-29)11-19(25)28-20(21)22-18(32-22)14-31-13-17(15-9-7-6-8-10-15)27-23(30)33-24(2,3)4/h6-12,17-18,22H,5,13-14H2,1-4H3,(H,27,30)/t17-,18?,22?/m1/s1
InChIKeyZTCTXEUPBPLJDZ-PDDLGQBUSA-N
XLogP4.83
TPSA90.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.97
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S)-2-[[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)oxiran-2-yl]methoxy]-1-phenylethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)oxiran-2-yl]methoxy]-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)oxiran-2-yl]methoxy]-1-phenylethyl]carbamate (CID 140875612) is tert-butyl N-[(1S)-2-[[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)oxiran-2-yl]methoxy]-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)oxiran-2-yl]methoxy]-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)oxiran-2-yl]methoxy]-1-phenylethyl]carbamate is CCn1ncc2cc(Cl)nc(C3OC3COC[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)c21.
What is the InChIKey of tert-butyl N-[(1S)-2-[[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)oxiran-2-yl]methoxy]-1-phenylethyl]carbamate?
The InChIKey is ZTCTXEUPBPLJDZ-PDDLGQBUSA-N. The full InChI is InChI=1S/C24H29ClN4O4/c1-5-29-21-16(12-26-29)11-19(25)28-20(21)22-18(32-22)14-31-13-17(15-9-7-6-8-10-15)27-23(30)33-24(2,3)4/h6-12,17-18,22H,5,13-14H2,1-4H3,(H,27,30)/t17-,18?,22?/m1/s1.
What are the key properties of tert-butyl N-[(1S)-2-[[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)oxiran-2-yl]methoxy]-1-phenylethyl]carbamate?
tert-butyl N-[(1S)-2-[[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)oxiran-2-yl]methoxy]-1-phenylethyl]carbamate has a molecular weight of 472.97 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)oxiran-2-yl]methoxy]-1-phenylethyl]carbamate is sourced from PubChem (CID 140875612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).