(1-isoquinolin-1-yl-1-pyridin-2-ylethyl) N-[(1S)-1-phenylethyl]carbamate

C25H23N3O2 — CID 135019299

IUPAC(1-isoquinolin-1-yl-1-pyridin-2-ylethyl) N-[(1S)-1-phenylethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(c1ccccn1)c1nccc2ccccc12)c1ccccc1
InChIInChI=1S/C25H23N3O2/c1-18(19-10-4-3-5-11-19)28-24(29)30-25(2,22-14-8-9-16-26-22)23-21-13-7-6-12-20(21)15-17-27-23/h3-18H,1-2H3,(H,28,29)/t18-,25?/m0/s1
InChIKeyFUXHVUPYDFTPIX-CPFIQGLUSA-N
MW397.48 g/mol
LogP5.38
Rot. Bonds5

About (1-isoquinolin-1-yl-1-pyridin-2-ylethyl) N-[(1S)-1-phenylethyl]carbamate

(1-isoquinolin-1-yl-1-pyridin-2-ylethyl) N-[(1S)-1-phenylethyl]carbamate (PubChem CID 135019299) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is (1-isoquinolin-1-yl-1-pyridin-2-ylethyl) N-[(1S)-1-phenylethyl]carbamate.

Molecular Properties

Compound Name(1-isoquinolin-1-yl-1-pyridin-2-ylethyl) N-[(1S)-1-phenylethyl]carbamate
PubChem CID135019299
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name(1-isoquinolin-1-yl-1-pyridin-2-ylethyl) N-[(1S)-1-phenylethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(c1ccccn1)c1nccc2ccccc12)c1ccccc1
InChIInChI=1S/C25H23N3O2/c1-18(19-10-4-3-5-11-19)28-24(29)30-25(2,22-14-8-9-16-26-22)23-21-13-7-6-12-20(21)15-17-27-23/h3-18H,1-2H3,(H,28,29)/t18-,25?/m0/s1
InChIKeyFUXHVUPYDFTPIX-CPFIQGLUSA-N
XLogP5.38
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.48
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
[(1S)-2,2-dimethyl-1-naphthalen-1-ylpropyl] N-[(1S)-1-phenylethyl]carbamate
CID 101003138
tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 25171739
2,2-dimethyl-N-(1-phenylethyl)propanamide
CID 4252554
tert-butyl N-[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamate
CID 26791694
2-naphthalen-1-yloxy-N-(1-phenylethyl)acetamide
CID 4513591
N-[(1R)-1-phenylethyl]pyrimidine-2-carboxamide
CID 91294472
N-tert-butylisoquinoline-1-carboxamide
CID 62046176
tert-butyl N-(1-naphthalen-2-ylethyl)carbamate
CID 70974235
N-[(1R)-1-phenylethyl]-2-[[(R)-phenyl(pyridin-2-yl)methyl]amino]acetamide
CID 32725839
tert-butyl N-(1-phenanthridin-6-ylethyl)carbamate
CID 141472588
N-[(1R)-1-phenylethyl]-2-[[(S)-phenyl(pyridin-2-yl)methyl]amino]acetamide
CID 32725829

Frequently Asked Questions

What is the IUPAC name of (1-isoquinolin-1-yl-1-pyridin-2-ylethyl) N-[(1S)-1-phenylethyl]carbamate?
The IUPAC name of (1-isoquinolin-1-yl-1-pyridin-2-ylethyl) N-[(1S)-1-phenylethyl]carbamate (CID 135019299) is (1-isoquinolin-1-yl-1-pyridin-2-ylethyl) N-[(1S)-1-phenylethyl]carbamate.
What is the SMILES notation for (1-isoquinolin-1-yl-1-pyridin-2-ylethyl) N-[(1S)-1-phenylethyl]carbamate?
The canonical SMILES for (1-isoquinolin-1-yl-1-pyridin-2-ylethyl) N-[(1S)-1-phenylethyl]carbamate is C[C@H](NC(=O)OC(C)(c1ccccn1)c1nccc2ccccc12)c1ccccc1.
What is the InChIKey of (1-isoquinolin-1-yl-1-pyridin-2-ylethyl) N-[(1S)-1-phenylethyl]carbamate?
The InChIKey is FUXHVUPYDFTPIX-CPFIQGLUSA-N. The full InChI is InChI=1S/C25H23N3O2/c1-18(19-10-4-3-5-11-19)28-24(29)30-25(2,22-14-8-9-16-26-22)23-21-13-7-6-12-20(21)15-17-27-23/h3-18H,1-2H3,(H,28,29)/t18-,25?/m0/s1.
What are the key properties of (1-isoquinolin-1-yl-1-pyridin-2-ylethyl) N-[(1S)-1-phenylethyl]carbamate?
(1-isoquinolin-1-yl-1-pyridin-2-ylethyl) N-[(1S)-1-phenylethyl]carbamate has a molecular weight of 397.48 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-isoquinolin-1-yl-1-pyridin-2-ylethyl) N-[(1S)-1-phenylethyl]carbamate is sourced from PubChem (CID 135019299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).