tert-butyl (2R,6S)-4-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]-2,6-dimethylpiperazine-1-carboxylate

C31H37N5O3 — CID 166093189

IUPACtert-butyl (2R,6S)-4-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]-2,6-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ccc(-c3cnc(N)c(-c4ccc5c(c4)CCNC5=O)c3)cc2)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C31H37N5O3/c1-19-17-35(18-20(2)36(19)30(38)39-31(3,4)5)25-9-6-21(7-10-25)24-15-27(28(32)34-16-24)22-8-11-26-23(14-22)12-13-33-29(26)37/h6-11,14-16,19-20H,12-13,17-18H2,1-5H3,(H2,32,34)(H,33,37)/t19-,20+
InChIKeyZYDQJYNNMLAEQZ-BGYRXZFFSA-N
MW527.67 g/mol
LogP5.12
Rot. Bonds3

About tert-butyl (2R,6S)-4-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]-2,6-dimethylpiperazine-1-carboxylate

tert-butyl (2R,6S)-4-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 166093189) has the molecular formula C31H37N5O3 and a molecular weight of 527.67 g/mol. Its IUPAC name is tert-butyl (2R,6S)-4-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,6S)-4-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]-2,6-dimethylpiperazine-1-carboxylate
PubChem CID166093189
Molecular FormulaC31H37N5O3
Molecular Weight527.67 g/mol
Exact Mass527.29
IUPAC Nametert-butyl (2R,6S)-4-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]-2,6-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ccc(-c3cnc(N)c(-c4ccc5c(c4)CCNC5=O)c3)cc2)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C31H37N5O3/c1-19-17-35(18-20(2)36(19)30(38)39-31(3,4)5)25-9-6-21(7-10-25)24-15-27(28(32)34-16-24)22-8-11-26-23(14-22)12-13-33-29(26)37/h6-11,14-16,19-20H,12-13,17-18H2,1-5H3,(H2,32,34)(H,33,37)/t19-,20+
InChIKeyZYDQJYNNMLAEQZ-BGYRXZFFSA-N
XLogP5.12
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2R,6S)-4-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]-2,6-dimethylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

6-[2-amino-5-[4-(3-methyl-4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166093188
tert-butyl 4-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 166093173
6-[2-amino-5-[4-[(3R)-3-methylsulfinylpyrrolidin-1-yl]phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 167196632
6-[2-amino-5-[4-(4-methyl-3-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 167196811
6-[2-amino-5-[6-[(2S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 167197011
N-[(3S)-1-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]pyrrolidin-3-yl]-N-methylmethanesulfonamide
CID 166093247
6-[2-amino-5-(4-ethylsulfonylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 70655199
6-(2-amino-5-methyl-3-pyridinyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 134451454
tert-butyl (2S,6R)-4-(6-amino-3-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate
CID 168895169
CID 140863842
CID 140863842
6-[2-amino-5-(3-methylsulfonylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 161005705
6-(2-amino-5-bromo-3-pyridinyl)-3,4-dihydro-2H-isoquinolin-1-one;hydrobromide
CID 70654795

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,6S)-4-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]-2,6-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,6S)-4-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]-2,6-dimethylpiperazine-1-carboxylate (CID 166093189) is tert-butyl (2R,6S)-4-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]-2,6-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,6S)-4-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]-2,6-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,6S)-4-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]-2,6-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(c2ccc(-c3cnc(N)c(-c4ccc5c(c4)CCNC5=O)c3)cc2)C[C@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,6S)-4-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]-2,6-dimethylpiperazine-1-carboxylate?
The InChIKey is ZYDQJYNNMLAEQZ-BGYRXZFFSA-N. The full InChI is InChI=1S/C31H37N5O3/c1-19-17-35(18-20(2)36(19)30(38)39-31(3,4)5)25-9-6-21(7-10-25)24-15-27(28(32)34-16-24)22-8-11-26-23(14-22)12-13-33-29(26)37/h6-11,14-16,19-20H,12-13,17-18H2,1-5H3,(H2,32,34)(H,33,37)/t19-,20+.
What are the key properties of tert-butyl (2R,6S)-4-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]-2,6-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,6S)-4-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 527.67 g/mol, XLogP of 5.12, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,6S)-4-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 166093189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).