methyl 2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate

C20H25N3O3 — CID 135873485

IUPACmethyl 2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(CN3CC[C@@H]4CCCC[C@@H]4C3)nc2c1
InChIInChI=1S/C20H25N3O3/c1-26-20(25)14-6-7-16-17(10-14)21-18(22-19(16)24)12-23-9-8-13-4-2-3-5-15(13)11-23/h6-7,10,13,15H,2-5,8-9,11-12H2,1H3,(H,21,22,24)/t13-,15+/m0/s1
InChIKeyJGPGBHCVBJROHE-DZGCQCFKSA-N
MW355.44 g/mol
LogP2.72
Rot. Bonds3

About methyl 2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate

methyl 2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate (PubChem CID 135873485) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is methyl 2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate
PubChem CID135873485
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Namemethyl 2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(CN3CC[C@@H]4CCCC[C@@H]4C3)nc2c1
InChIInChI=1S/C20H25N3O3/c1-26-20(25)14-6-7-16-17(10-14)21-18(22-19(16)24)12-23-9-8-13-4-2-3-5-15(13)11-23/h6-7,10,13,15H,2-5,8-9,11-12H2,1H3,(H,21,22,24)/t13-,15+/m0/s1
InChIKeyJGPGBHCVBJROHE-DZGCQCFKSA-N
XLogP2.72
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate?
The IUPAC name of methyl 2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate (CID 135873485) is methyl 2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)[nH]c(CN3CC[C@@H]4CCCC[C@@H]4C3)nc2c1.
What is the InChIKey of methyl 2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate?
The InChIKey is JGPGBHCVBJROHE-DZGCQCFKSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-26-20(25)14-6-7-16-17(10-14)21-18(22-19(16)24)12-23-9-8-13-4-2-3-5-15(13)11-23/h6-7,10,13,15H,2-5,8-9,11-12H2,1H3,(H,21,22,24)/t13-,15+/m0/s1.
What are the key properties of methyl 2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate?
methyl 2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate has a molecular weight of 355.44 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate is sourced from PubChem (CID 135873485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).