tert-butyl N-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-phenylquinazolin-5-yl]carbamate

C29H31N5O2 — CID 169258268

IUPACtert-butyl N-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-phenylquinazolin-5-yl]carbamate
SMILESCN1CCc2ccc(Nc3ncc4c(NC(=O)OC(C)(C)C)ccc(-c5ccccc5)c4n3)cc2C1
InChIInChI=1S/C29H31N5O2/c1-29(2,3)36-28(35)32-25-13-12-23(20-8-6-5-7-9-20)26-24(25)17-30-27(33-26)31-22-11-10-19-14-15-34(4)18-21(19)16-22/h5-13,16-17H,14-15,18H2,1-4H3,(H,32,35)(H,30,31,33)
InChIKeyULVVYIVULRPWSI-UHFFFAOYSA-N
MW481.60 g/mol
LogP6.38
Rot. Bonds4

About tert-butyl N-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-phenylquinazolin-5-yl]carbamate

tert-butyl N-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-phenylquinazolin-5-yl]carbamate (PubChem CID 169258268) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is tert-butyl N-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-phenylquinazolin-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-phenylquinazolin-5-yl]carbamate
PubChem CID169258268
Molecular FormulaC29H31N5O2
Molecular Weight481.60 g/mol
Exact Mass481.25
IUPAC Nametert-butyl N-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-phenylquinazolin-5-yl]carbamate
SMILESCN1CCc2ccc(Nc3ncc4c(NC(=O)OC(C)(C)C)ccc(-c5ccccc5)c4n3)cc2C1
InChIInChI=1S/C29H31N5O2/c1-29(2,3)36-28(35)32-25-13-12-23(20-8-6-5-7-9-20)26-24(25)17-30-27(33-26)31-22-11-10-19-14-15-34(4)18-21(19)16-22/h5-13,16-17H,14-15,18H2,1-4H3,(H,32,35)(H,30,31,33)
InChIKeyULVVYIVULRPWSI-UHFFFAOYSA-N
XLogP6.38
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-phenylquinazolin-5-yl]carbamate with MolForge

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Related Compounds

tert-butyl 8-methyl-7-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]quinazolin-8-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 169258299
tert-butyl N-[2-[7-[[5-methyl-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]carbamate
CID 156831601
2-ethyl-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 142557305
3-(2,6-dichlorophenyl)-1-methyl-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 58289952
tert-butyl N-[[3-[[5-carbamoyl-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]phenyl]methyl]carbamate
CID 163291234
2,2-difluoro-N-[3-[3-[5-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]propanamide
CID 143251269
4-amino-3-(2-methoxyphenyl)-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one
CID 58289867
2-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]propyl 2,2,2-trifluoroacetate
CID 174213514
tert-butyl 2-anilino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 45106267
tert-butyl N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)carbamate
CID 134368267
ethane;1-[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 142525284
tert-butyl 7-[[1-(1-cyclopropylpyrazol-3-yl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 138523027

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-phenylquinazolin-5-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-phenylquinazolin-5-yl]carbamate (CID 169258268) is tert-butyl N-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-phenylquinazolin-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-phenylquinazolin-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-phenylquinazolin-5-yl]carbamate is CN1CCc2ccc(Nc3ncc4c(NC(=O)OC(C)(C)C)ccc(-c5ccccc5)c4n3)cc2C1.
What is the InChIKey of tert-butyl N-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-phenylquinazolin-5-yl]carbamate?
The InChIKey is ULVVYIVULRPWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2/c1-29(2,3)36-28(35)32-25-13-12-23(20-8-6-5-7-9-20)26-24(25)17-30-27(33-26)31-22-11-10-19-14-15-34(4)18-21(19)16-22/h5-13,16-17H,14-15,18H2,1-4H3,(H,32,35)(H,30,31,33).
What are the key properties of tert-butyl N-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-phenylquinazolin-5-yl]carbamate?
tert-butyl N-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-phenylquinazolin-5-yl]carbamate has a molecular weight of 481.60 g/mol, XLogP of 6.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-phenylquinazolin-5-yl]carbamate is sourced from PubChem (CID 169258268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).