tert-butyl 3-[2-[3-(5-carbamoyl-1-methylpyrrol-3-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-1-oxoisoquinolin-3-yl]azetidine-1-carboxylate

C33H36N4O5 — CID 130249641

IUPACtert-butyl 3-[2-[3-(5-carbamoyl-1-methylpyrrol-3-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-1-oxoisoquinolin-3-yl]azetidine-1-carboxylate
SMILESCn1cc(-c2cccc(-n3c(C4CN(C(=O)OC(C)(C)C)C4)cc4cc(C5CC5)ccc4c3=O)c2CO)cc1C(N)=O
InChIInChI=1S/C33H36N4O5/c1-33(2,3)42-32(41)36-16-23(17-36)28-13-21-12-20(19-8-9-19)10-11-25(21)31(40)37(28)27-7-5-6-24(26(27)18-38)22-14-29(30(34)39)35(4)15-22/h5-7,10-15,19,23,38H,8-9,16-18H2,1-4H3,(H2,34,39)
InChIKeyJFGHOMQJFJNTOQ-UHFFFAOYSA-N
MW568.67 g/mol
LogP4.80
Rot. Bonds6

About tert-butyl 3-[2-[3-(5-carbamoyl-1-methylpyrrol-3-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-1-oxoisoquinolin-3-yl]azetidine-1-carboxylate

tert-butyl 3-[2-[3-(5-carbamoyl-1-methylpyrrol-3-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-1-oxoisoquinolin-3-yl]azetidine-1-carboxylate (PubChem CID 130249641) has the molecular formula C33H36N4O5 and a molecular weight of 568.67 g/mol. Its IUPAC name is tert-butyl 3-[2-[3-(5-carbamoyl-1-methylpyrrol-3-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-1-oxoisoquinolin-3-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[3-(5-carbamoyl-1-methylpyrrol-3-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-1-oxoisoquinolin-3-yl]azetidine-1-carboxylate
PubChem CID130249641
Molecular FormulaC33H36N4O5
Molecular Weight568.67 g/mol
Exact Mass568.27
IUPAC Nametert-butyl 3-[2-[3-(5-carbamoyl-1-methylpyrrol-3-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-1-oxoisoquinolin-3-yl]azetidine-1-carboxylate
SMILESCn1cc(-c2cccc(-n3c(C4CN(C(=O)OC(C)(C)C)C4)cc4cc(C5CC5)ccc4c3=O)c2CO)cc1C(N)=O
InChIInChI=1S/C33H36N4O5/c1-33(2,3)42-32(41)36-16-23(17-36)28-13-21-12-20(19-8-9-19)10-11-25(21)31(40)37(28)27-7-5-6-24(26(27)18-38)22-14-29(30(34)39)35(4)15-22/h5-7,10-15,19,23,38H,8-9,16-18H2,1-4H3,(H2,34,39)
InChIKeyJFGHOMQJFJNTOQ-UHFFFAOYSA-N
XLogP4.80
TPSA119.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.67
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[2-[3-(5-carbamoyl-1-methylpyrrol-3-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-1-oxoisoquinolin-3-yl]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[2-[3-bromo-2-(hydroxymethyl)phenyl]-6-cyclopropyl-1-oxoisoquinolin-3-yl]azetidine-1-carboxylate
CID 130249820
6-cyclopropyl-2-[3-[5-[(6-fluoro-2-pyridinyl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxymethyl]isoquinolin-1-one
CID 44546934
6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one
CID 44546621
tert-butyl 3-(3-bromo-4-cyclopropylphenyl)azetidine-1-carboxylate
CID 172992190
tert-butyl 3-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate
CID 57368635
tert-butyl 3-(3-methoxyphenyl)azetidine-1-carboxylate
CID 171716686
tert-butyl 3-(2-phenylphenyl)azetidine-1-carboxylate
CID 153372613
tert-butyl 5-cyclopropyl-1-(methoxymethyl)-3-oxo-1H-isoindole-2-carboxylate
CID 175968678
tert-butyl 3-(3-phenyl-2-pyridinyl)azetidine-1-carboxylate
CID 58547347
tert-butyl 4-(1-methylindol-6-yl)piperidine-1-carboxylate
CID 177057091
tert-butyl 3-(3-phenylphenyl)piperidine-1-carboxylate
CID 155788326
tert-butyl (3S)-3-[(5-cyclopropyl-1,7-dimethylindol-4-yl)methyl]pyrrolidine-1-carboxylate
CID 169209530

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[3-(5-carbamoyl-1-methylpyrrol-3-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-1-oxoisoquinolin-3-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[3-(5-carbamoyl-1-methylpyrrol-3-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-1-oxoisoquinolin-3-yl]azetidine-1-carboxylate (CID 130249641) is tert-butyl 3-[2-[3-(5-carbamoyl-1-methylpyrrol-3-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-1-oxoisoquinolin-3-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[3-(5-carbamoyl-1-methylpyrrol-3-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-1-oxoisoquinolin-3-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[3-(5-carbamoyl-1-methylpyrrol-3-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-1-oxoisoquinolin-3-yl]azetidine-1-carboxylate is Cn1cc(-c2cccc(-n3c(C4CN(C(=O)OC(C)(C)C)C4)cc4cc(C5CC5)ccc4c3=O)c2CO)cc1C(N)=O.
What is the InChIKey of tert-butyl 3-[2-[3-(5-carbamoyl-1-methylpyrrol-3-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-1-oxoisoquinolin-3-yl]azetidine-1-carboxylate?
The InChIKey is JFGHOMQJFJNTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O5/c1-33(2,3)42-32(41)36-16-23(17-36)28-13-21-12-20(19-8-9-19)10-11-25(21)31(40)37(28)27-7-5-6-24(26(27)18-38)22-14-29(30(34)39)35(4)15-22/h5-7,10-15,19,23,38H,8-9,16-18H2,1-4H3,(H2,34,39).
What are the key properties of tert-butyl 3-[2-[3-(5-carbamoyl-1-methylpyrrol-3-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-1-oxoisoquinolin-3-yl]azetidine-1-carboxylate?
tert-butyl 3-[2-[3-(5-carbamoyl-1-methylpyrrol-3-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-1-oxoisoquinolin-3-yl]azetidine-1-carboxylate has a molecular weight of 568.67 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[3-(5-carbamoyl-1-methylpyrrol-3-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-1-oxoisoquinolin-3-yl]azetidine-1-carboxylate is sourced from PubChem (CID 130249641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).