tert-butyl N-[3-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-azabicyclo[4.1.0]heptan-6-yl]carbamate

C22H30N4O3 — CID 59776917

IUPACtert-butyl N-[3-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-azabicyclo[4.1.0]heptan-6-yl]carbamate
SMILESCOc1ccc2nccc(CCN3CCC4(NC(=O)OC(C)(C)C)CC4C3)c2n1
InChIInChI=1S/C22H30N4O3/c1-21(2,3)29-20(27)25-22-9-12-26(14-16(22)13-22)11-8-15-7-10-23-17-5-6-18(28-4)24-19(15)17/h5-7,10,16H,8-9,11-14H2,1-4H3,(H,25,27)
InChIKeyDYMVHYORDUZKTA-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.17
Rot. Bonds5

About tert-butyl N-[3-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-azabicyclo[4.1.0]heptan-6-yl]carbamate

tert-butyl N-[3-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-azabicyclo[4.1.0]heptan-6-yl]carbamate (PubChem CID 59776917) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is tert-butyl N-[3-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-azabicyclo[4.1.0]heptan-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-azabicyclo[4.1.0]heptan-6-yl]carbamate
PubChem CID59776917
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Nametert-butyl N-[3-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-azabicyclo[4.1.0]heptan-6-yl]carbamate
SMILESCOc1ccc2nccc(CCN3CCC4(NC(=O)OC(C)(C)C)CC4C3)c2n1
InChIInChI=1S/C22H30N4O3/c1-21(2,3)29-20(27)25-22-9-12-26(14-16(22)13-22)11-8-15-7-10-23-17-5-6-18(28-4)24-19(15)17/h5-7,10,16H,8-9,11-14H2,1-4H3,(H,25,27)
InChIKeyDYMVHYORDUZKTA-UHFFFAOYSA-N
XLogP3.17
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-1-methylhydrazine
CID 58919507
8-[2-(3-ethylpyrrolidin-1-yl)ethyl]-2-methoxy-1,5-naphthyridine
CID 71178673
[(3S)-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methanamine
CID 59026168
2-methylpropyl N-[1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 68852328
benzyl N-[[(3S,4S)-4-hydroxy-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]carbamate
CID 59026158
tert-butyl N-[[1-(2-chloroacetyl)-4-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperazin-2-yl]methyl]carbamate;ethane
CID 143178033
tert-butyl N-[(1S)-1-[(2S,5R)-5-aminooxan-2-yl]-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]carbamate
CID 67378331
tert-butyl N-[1-[(2S,5R)-5-aminooxan-2-yl]-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]carbamate
CID 68515944
tert-butyl N-[(1S)-1-(5-aminooxan-2-yl)-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]carbamate
CID 123557572
4-[2-[1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]ethyl]-N,N-dimethylaniline
CID 165017215
tert-butyl N-[(E)-[(4S)-4-carbamoyl-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ylidene]methyl]carbamate
CID 143159583
N-[3-(6-methoxy-1,5-naphthyridin-4-yl)propyl]acetamide
CID 68734493

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-azabicyclo[4.1.0]heptan-6-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-azabicyclo[4.1.0]heptan-6-yl]carbamate (CID 59776917) is tert-butyl N-[3-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-azabicyclo[4.1.0]heptan-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-azabicyclo[4.1.0]heptan-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-azabicyclo[4.1.0]heptan-6-yl]carbamate is COc1ccc2nccc(CCN3CCC4(NC(=O)OC(C)(C)C)CC4C3)c2n1.
What is the InChIKey of tert-butyl N-[3-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-azabicyclo[4.1.0]heptan-6-yl]carbamate?
The InChIKey is DYMVHYORDUZKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-21(2,3)29-20(27)25-22-9-12-26(14-16(22)13-22)11-8-15-7-10-23-17-5-6-18(28-4)24-19(15)17/h5-7,10,16H,8-9,11-14H2,1-4H3,(H,25,27).
What are the key properties of tert-butyl N-[3-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-azabicyclo[4.1.0]heptan-6-yl]carbamate?
tert-butyl N-[3-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-azabicyclo[4.1.0]heptan-6-yl]carbamate has a molecular weight of 398.51 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-azabicyclo[4.1.0]heptan-6-yl]carbamate is sourced from PubChem (CID 59776917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).