tert-butyl N-methyl-N-[[1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidin-3-yl]methyl]carbamate

C22H29N3O4 — CID 47796274

IUPACtert-butyl N-methyl-N-[[1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidin-3-yl]methyl]carbamate
SMILESCN(CC1CCCN(C(=O)c2cc3ccccc3c(=O)[nH]2)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H29N3O4/c1-22(2,3)29-21(28)24(4)13-15-8-7-11-25(14-15)20(27)18-12-16-9-5-6-10-17(16)19(26)23-18/h5-6,9-10,12,15H,7-8,11,13-14H2,1-4H3,(H,23,26)
InChIKeyORRMKBDIEJLFCO-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.25
Rot. Bonds3

About tert-butyl N-methyl-N-[[1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidin-3-yl]methyl]carbamate

tert-butyl N-methyl-N-[[1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidin-3-yl]methyl]carbamate (PubChem CID 47796274) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[[1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[[1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidin-3-yl]methyl]carbamate
PubChem CID47796274
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Nametert-butyl N-methyl-N-[[1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidin-3-yl]methyl]carbamate
SMILESCN(CC1CCCN(C(=O)c2cc3ccccc3c(=O)[nH]2)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H29N3O4/c1-22(2,3)29-21(28)24(4)13-15-8-7-11-25(14-15)20(27)18-12-16-9-5-6-10-17(16)19(26)23-18/h5-6,9-10,12,15H,7-8,11,13-14H2,1-4H3,(H,23,26)
InChIKeyORRMKBDIEJLFCO-UHFFFAOYSA-N
XLogP3.25
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-methyl-N-[[1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidin-3-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[(3R)-1-benzoylpiperidin-3-yl]methyl]-N-methylcarbamate
CID 94806593
tert-butyl N-[[(3R)-1-(2-methoxybenzoyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 52512093
tert-butyl N-[[1-(2-benzoylbenzoyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 60587387
tert-butyl N-methyl-N-[[(3S)-1-[4-(phenoxymethyl)benzoyl]piperidin-3-yl]methyl]carbamate
CID 95154618
3-[4-(2-hydroxy-2-methylpropyl)piperidine-1-carbonyl]-2H-isoquinolin-1-one
CID 70848758
3-[4-(methylaminomethyl)piperidine-1-carbonyl]-2H-isoquinolin-1-one;hydrochloride
CID 119542618
tert-butyl N-methyl-N-[[(3R)-1-(5-methyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]methyl]carbamate
CID 94831472
tert-butyl N-[[1-(5-ethylfuran-2-carbonyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 47796215
tert-butyl N-[[1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 47796234
tert-butyl N-[[1-(2-aminoacetyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 66566198
tert-butyl N-[[(3R)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 52754533
tert-butyl N-[[1-[(3-chloro-2-methylphenyl)carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 51131983

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[[1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[[1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidin-3-yl]methyl]carbamate (CID 47796274) is tert-butyl N-methyl-N-[[1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[[1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[[1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidin-3-yl]methyl]carbamate is CN(CC1CCCN(C(=O)c2cc3ccccc3c(=O)[nH]2)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[[1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidin-3-yl]methyl]carbamate?
The InChIKey is ORRMKBDIEJLFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-22(2,3)29-21(28)24(4)13-15-8-7-11-25(14-15)20(27)18-12-16-9-5-6-10-17(16)19(26)23-18/h5-6,9-10,12,15H,7-8,11,13-14H2,1-4H3,(H,23,26).
What are the key properties of tert-butyl N-methyl-N-[[1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidin-3-yl]methyl]carbamate?
tert-butyl N-methyl-N-[[1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidin-3-yl]methyl]carbamate has a molecular weight of 399.49 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[[1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 47796274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).