tert-butyl 3-[1-oxo-6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-2H-pyrido[3,4-g]isoquinolin-4-yl]azetidine-1-carboxylate

C25H28N4O5 — CID 169212882

IUPACtert-butyl 3-[1-oxo-6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-2H-pyrido[3,4-g]isoquinolin-4-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2c[nH]c(=O)c3cc4ccnc(OC[C@@H]5CCC(=O)N5)c4cc23)C1
InChIInChI=1S/C25H28N4O5/c1-25(2,3)34-24(32)29-11-15(12-29)20-10-27-22(31)19-8-14-6-7-26-23(17(14)9-18(19)20)33-13-16-4-5-21(30)28-16/h6-10,15-16H,4-5,11-13H2,1-3H3,(H,27,31)(H,28,30)/t16-/m0/s1
InChIKeyIERAKYAIQOFQRO-INIZCTEOSA-N
MW464.52 g/mol
LogP3.07
Rot. Bonds4

About tert-butyl 3-[1-oxo-6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-2H-pyrido[3,4-g]isoquinolin-4-yl]azetidine-1-carboxylate

tert-butyl 3-[1-oxo-6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-2H-pyrido[3,4-g]isoquinolin-4-yl]azetidine-1-carboxylate (PubChem CID 169212882) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is tert-butyl 3-[1-oxo-6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-2H-pyrido[3,4-g]isoquinolin-4-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-oxo-6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-2H-pyrido[3,4-g]isoquinolin-4-yl]azetidine-1-carboxylate
PubChem CID169212882
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Nametert-butyl 3-[1-oxo-6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-2H-pyrido[3,4-g]isoquinolin-4-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2c[nH]c(=O)c3cc4ccnc(OC[C@@H]5CCC(=O)N5)c4cc23)C1
InChIInChI=1S/C25H28N4O5/c1-25(2,3)34-24(32)29-11-15(12-29)20-10-27-22(31)19-8-14-6-7-26-23(17(14)9-18(19)20)33-13-16-4-5-21(30)28-16/h6-10,15-16H,4-5,11-13H2,1-3H3,(H,27,31)(H,28,30)/t16-/m0/s1
InChIKeyIERAKYAIQOFQRO-INIZCTEOSA-N
XLogP3.07
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze tert-butyl 3-[1-oxo-6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-2H-pyrido[3,4-g]isoquinolin-4-yl]azetidine-1-carboxylate with MolForge

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Related Compounds

7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carbothioic S-acid
CID 142580683
5-[(5-oxopyrrolidin-2-yl)methoxy]-1,3-dihydroimidazo[4,5-g]isoquinolin-2-one
CID 142580621
tert-butyl (3S)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate
CID 124566469
tert-butyl 3-(2-cyano-4-pyridinyl)azetidine-1-carboxylate
CID 156819069
tert-butyl (3S)-3-[(3-methylpyrazin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 95731970
tert-butyl 3-isoquinolin-1-yloxypiperidine-1-carboxylate
CID 118114502
tert-butyl 3-(5-cyano-6-oxo-1H-pyridin-3-yl)pyrrolidine-1-carboxylate
CID 115052581
5,6-dichloro-2-[[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid
CID 162361664
tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
1-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 134214180
tert-butyl 3-(2-methyl-4-pyridinyl)piperidine-1-carboxylate
CID 135135280
tert-butyl 3-[(4-cyclopropylpyridine-2-carbonyl)amino]azetidine-1-carboxylate
CID 118946329

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-oxo-6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-2H-pyrido[3,4-g]isoquinolin-4-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-oxo-6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-2H-pyrido[3,4-g]isoquinolin-4-yl]azetidine-1-carboxylate (CID 169212882) is tert-butyl 3-[1-oxo-6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-2H-pyrido[3,4-g]isoquinolin-4-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-oxo-6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-2H-pyrido[3,4-g]isoquinolin-4-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-oxo-6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-2H-pyrido[3,4-g]isoquinolin-4-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2c[nH]c(=O)c3cc4ccnc(OC[C@@H]5CCC(=O)N5)c4cc23)C1.
What is the InChIKey of tert-butyl 3-[1-oxo-6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-2H-pyrido[3,4-g]isoquinolin-4-yl]azetidine-1-carboxylate?
The InChIKey is IERAKYAIQOFQRO-INIZCTEOSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-25(2,3)34-24(32)29-11-15(12-29)20-10-27-22(31)19-8-14-6-7-26-23(17(14)9-18(19)20)33-13-16-4-5-21(30)28-16/h6-10,15-16H,4-5,11-13H2,1-3H3,(H,27,31)(H,28,30)/t16-/m0/s1.
What are the key properties of tert-butyl 3-[1-oxo-6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-2H-pyrido[3,4-g]isoquinolin-4-yl]azetidine-1-carboxylate?
tert-butyl 3-[1-oxo-6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-2H-pyrido[3,4-g]isoquinolin-4-yl]azetidine-1-carboxylate has a molecular weight of 464.52 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-oxo-6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-2H-pyrido[3,4-g]isoquinolin-4-yl]azetidine-1-carboxylate is sourced from PubChem (CID 169212882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).