tert-butyl (2S)-2-[2-[1-(prop-2-enoxycarbonylamino)isoquinolin-6-yl]oxyethyl]piperidine-1-carboxylate

C25H33N3O5 — CID 20794986

IUPACtert-butyl (2S)-2-[2-[1-(prop-2-enoxycarbonylamino)isoquinolin-6-yl]oxyethyl]piperidine-1-carboxylate
SMILESC=CCOC(=O)Nc1nccc2cc(OCC[C@@H]3CCCCN3C(=O)OC(C)(C)C)ccc12
InChIInChI=1S/C25H33N3O5/c1-5-15-32-23(29)27-22-21-10-9-20(17-18(21)11-13-26-22)31-16-12-19-8-6-7-14-28(19)24(30)33-25(2,3)4/h5,9-11,13,17,19H,1,6-8,12,14-16H2,2-4H3,(H,26,27,29)/t19-/m0/s1
InChIKeyICOPANJRZVQARA-IBGZPJMESA-N
MW455.56 g/mol
LogP5.53
Rot. Bonds7

About tert-butyl (2S)-2-[2-[1-(prop-2-enoxycarbonylamino)isoquinolin-6-yl]oxyethyl]piperidine-1-carboxylate

tert-butyl (2S)-2-[2-[1-(prop-2-enoxycarbonylamino)isoquinolin-6-yl]oxyethyl]piperidine-1-carboxylate (PubChem CID 20794986) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-[1-(prop-2-enoxycarbonylamino)isoquinolin-6-yl]oxyethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-[1-(prop-2-enoxycarbonylamino)isoquinolin-6-yl]oxyethyl]piperidine-1-carboxylate
PubChem CID20794986
Molecular FormulaC25H33N3O5
Molecular Weight455.56 g/mol
Exact Mass455.24
IUPAC Nametert-butyl (2S)-2-[2-[1-(prop-2-enoxycarbonylamino)isoquinolin-6-yl]oxyethyl]piperidine-1-carboxylate
SMILESC=CCOC(=O)Nc1nccc2cc(OCC[C@@H]3CCCCN3C(=O)OC(C)(C)C)ccc12
InChIInChI=1S/C25H33N3O5/c1-5-15-32-23(29)27-22-21-10-9-20(17-18(21)11-13-26-22)31-16-12-19-8-6-7-14-28(19)24(30)33-25(2,3)4/h5,9-11,13,17,19H,1,6-8,12,14-16H2,2-4H3,(H,26,27,29)/t19-/m0/s1
InChIKeyICOPANJRZVQARA-IBGZPJMESA-N
XLogP5.53
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl N-[6-[3-(cyclohexylamino)propoxy]isoquinolin-1-yl]carbamate
CID 141028210
(4S)-2-tert-butyl-4-(cyclooctylamino)-5-oxo-5-[2-[2-[1-(prop-2-enoxyamino)isoquinolin-6-yl]oxyethyl]piperidin-1-yl]pentanoic acid
CID 20794976
tert-butyl (2R)-2-[2-(2-chloropyrimidin-4-yl)oxyethyl]piperidine-1-carboxylate
CID 97173304
tert-butyl (2R)-2-[2-(4-chloropyrimidin-2-yl)oxyethyl]piperidine-1-carboxylate
CID 97173318
tert-butyl (2R)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate
CID 86327071
tert-butyl (2R)-2-[2-[(2-bromo-4-pyridinyl)methoxy]ethyl]piperidine-1-carboxylate
CID 97173376
tert-butyl 2-[2-[3-(cyclopropylamino)quinoxalin-2-yl]oxyethyl]piperidine-1-carboxylate
CID 71631632
tert-butyl (2S)-2-[2-(4-chloro-6-methylpyrimidin-2-yl)oxyethyl]piperidine-1-carboxylate
CID 97176326
tert-butyl 2-[2-(3-methylpyrazin-2-yl)oxyethyl]piperidine-1-carboxylate
CID 71634825
tert-butyl (2R)-2-[2-(3-methylpyrazin-2-yl)oxyethyl]piperidine-1-carboxylate
CID 97176860
tert-butyl (2R)-2-[3-(4-methylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate
CID 97176826
tert-butyl (2S)-2-[3-(4-methylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate
CID 97176825

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-[1-(prop-2-enoxycarbonylamino)isoquinolin-6-yl]oxyethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[2-[1-(prop-2-enoxycarbonylamino)isoquinolin-6-yl]oxyethyl]piperidine-1-carboxylate (CID 20794986) is tert-butyl (2S)-2-[2-[1-(prop-2-enoxycarbonylamino)isoquinolin-6-yl]oxyethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[2-[1-(prop-2-enoxycarbonylamino)isoquinolin-6-yl]oxyethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[2-[1-(prop-2-enoxycarbonylamino)isoquinolin-6-yl]oxyethyl]piperidine-1-carboxylate is C=CCOC(=O)Nc1nccc2cc(OCC[C@@H]3CCCCN3C(=O)OC(C)(C)C)ccc12.
What is the InChIKey of tert-butyl (2S)-2-[2-[1-(prop-2-enoxycarbonylamino)isoquinolin-6-yl]oxyethyl]piperidine-1-carboxylate?
The InChIKey is ICOPANJRZVQARA-IBGZPJMESA-N. The full InChI is InChI=1S/C25H33N3O5/c1-5-15-32-23(29)27-22-21-10-9-20(17-18(21)11-13-26-22)31-16-12-19-8-6-7-14-28(19)24(30)33-25(2,3)4/h5,9-11,13,17,19H,1,6-8,12,14-16H2,2-4H3,(H,26,27,29)/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-[1-(prop-2-enoxycarbonylamino)isoquinolin-6-yl]oxyethyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[2-[1-(prop-2-enoxycarbonylamino)isoquinolin-6-yl]oxyethyl]piperidine-1-carboxylate has a molecular weight of 455.56 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-[1-(prop-2-enoxycarbonylamino)isoquinolin-6-yl]oxyethyl]piperidine-1-carboxylate is sourced from PubChem (CID 20794986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).