tert-butyl N-[(3R)-1-[6-[[(E)-but-2-enoyl]amino]isoquinolin-1-yl]pyrrolidin-3-yl]carbamate

C22H28N4O3 — CID 163288765

IUPACtert-butyl N-[(3R)-1-[6-[[(E)-but-2-enoyl]amino]isoquinolin-1-yl]pyrrolidin-3-yl]carbamate
SMILESC/C=C/C(=O)Nc1ccc2c(N3CC[C@@H](NC(=O)OC(C)(C)C)C3)nccc2c1
InChIInChI=1S/C22H28N4O3/c1-5-6-19(27)24-16-7-8-18-15(13-16)9-11-23-20(18)26-12-10-17(14-26)25-21(28)29-22(2,3)4/h5-9,11,13,17H,10,12,14H2,1-4H3,(H,24,27)(H,25,28)/b6-5+/t17-/m1/s1
InChIKeyNOHHNCNCLDAYDE-FUTAKVPZSA-N
MW396.49 g/mol
LogP3.85
Rot. Bonds4

About tert-butyl N-[(3R)-1-[6-[[(E)-but-2-enoyl]amino]isoquinolin-1-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[6-[[(E)-but-2-enoyl]amino]isoquinolin-1-yl]pyrrolidin-3-yl]carbamate (PubChem CID 163288765) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[6-[[(E)-but-2-enoyl]amino]isoquinolin-1-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[6-[[(E)-but-2-enoyl]amino]isoquinolin-1-yl]pyrrolidin-3-yl]carbamate
PubChem CID163288765
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Nametert-butyl N-[(3R)-1-[6-[[(E)-but-2-enoyl]amino]isoquinolin-1-yl]pyrrolidin-3-yl]carbamate
SMILESC/C=C/C(=O)Nc1ccc2c(N3CC[C@@H](NC(=O)OC(C)(C)C)C3)nccc2c1
InChIInChI=1S/C22H28N4O3/c1-5-6-19(27)24-16-7-8-18-15(13-16)9-11-23-20(18)26-12-10-17(14-26)25-21(28)29-22(2,3)4/h5-9,11,13,17H,10,12,14H2,1-4H3,(H,24,27)(H,25,28)/b6-5+/t17-/m1/s1
InChIKeyNOHHNCNCLDAYDE-FUTAKVPZSA-N
XLogP3.85
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(6-aminoisoquinolin-1-yl)piperidin-4-yl]carbamate
CID 138048047
tert-butyl N-[(3R)-1-[7-(prop-2-enoylamino)-2-(2,2,2-trifluoroethoxy)quinazolin-4-yl]pyrrolidin-3-yl]carbamate
CID 163288712
tert-butyl N-[(3R)-1-(3-methoxypyrazin-2-yl)pyrrolidin-3-yl]carbamate
CID 125461656
tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 121204853
tert-butyl N-[1-(3-amino-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]carbamate
CID 140784287
N-[1-[(3R)-3-[(5-bromopyrimidin-2-yl)amino]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide
CID 163288761
N-[1-[3-[(5-bromopyrimidin-2-yl)amino]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide
CID 166048301
tert-butyl N-[(3R)-1-(2-methyl-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 165092295
tert-butyl N-[1-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 18667607
tert-butyl N-[1-(4-cyano-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 140784290
tert-butyl N-(1-thieno[3,2-b]pyridin-7-ylpyrrolidin-3-yl)carbamate
CID 122142851
tert-butyl N-[1-(3-methylquinoxalin-2-yl)pyrrolidin-3-yl]carbamate
CID 133293160

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[6-[[(E)-but-2-enoyl]amino]isoquinolin-1-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[6-[[(E)-but-2-enoyl]amino]isoquinolin-1-yl]pyrrolidin-3-yl]carbamate (CID 163288765) is tert-butyl N-[(3R)-1-[6-[[(E)-but-2-enoyl]amino]isoquinolin-1-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[6-[[(E)-but-2-enoyl]amino]isoquinolin-1-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[6-[[(E)-but-2-enoyl]amino]isoquinolin-1-yl]pyrrolidin-3-yl]carbamate is C/C=C/C(=O)Nc1ccc2c(N3CC[C@@H](NC(=O)OC(C)(C)C)C3)nccc2c1.
What is the InChIKey of tert-butyl N-[(3R)-1-[6-[[(E)-but-2-enoyl]amino]isoquinolin-1-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is NOHHNCNCLDAYDE-FUTAKVPZSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-5-6-19(27)24-16-7-8-18-15(13-16)9-11-23-20(18)26-12-10-17(14-26)25-21(28)29-22(2,3)4/h5-9,11,13,17H,10,12,14H2,1-4H3,(H,24,27)(H,25,28)/b6-5+/t17-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[6-[[(E)-but-2-enoyl]amino]isoquinolin-1-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[6-[[(E)-but-2-enoyl]amino]isoquinolin-1-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 396.49 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[6-[[(E)-but-2-enoyl]amino]isoquinolin-1-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 163288765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).