2-[[2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]morpholin-4-yl]methyl]-3H-quinazolin-4-one

C22H28N4O3 — CID 137229611

IUPAC2-[[2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]morpholin-4-yl]methyl]-3H-quinazolin-4-one
SMILESO=C(C1CN(Cc2nc3ccccc3c(=O)[nH]2)CCO1)N1C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C22H28N4O3/c27-21-17-7-3-4-8-18(17)23-20(24-21)14-25-9-10-29-19(13-25)22(28)26-11-15-5-1-2-6-16(15)12-26/h3-4,7-8,15-16,19H,1-2,5-6,9-14H2,(H,23,24,27)/t15-,16+,19?
InChIKeyPGDZLULMDCMARR-MCPYQZEQSA-N
MW396.49 g/mol
LogP1.77
Rot. Bonds3

About 2-[[2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]morpholin-4-yl]methyl]-3H-quinazolin-4-one

2-[[2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]morpholin-4-yl]methyl]-3H-quinazolin-4-one (PubChem CID 137229611) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[[2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]morpholin-4-yl]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]morpholin-4-yl]methyl]-3H-quinazolin-4-one
PubChem CID137229611
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name2-[[2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]morpholin-4-yl]methyl]-3H-quinazolin-4-one
SMILESO=C(C1CN(Cc2nc3ccccc3c(=O)[nH]2)CCO1)N1C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C22H28N4O3/c27-21-17-7-3-4-8-18(17)23-20(24-21)14-25-9-10-29-19(13-25)22(28)26-11-15-5-1-2-6-16(15)12-26/h3-4,7-8,15-16,19H,1-2,5-6,9-14H2,(H,23,24,27)/t15-,16+,19?
InChIKeyPGDZLULMDCMARR-MCPYQZEQSA-N
XLogP1.77
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]morpholin-4-yl]methyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[[(2S)-2-[(2R)-2-(aminomethyl)pyrrolidine-1-carbonyl]morpholin-4-yl]methyl]-3H-quinazolin-4-one
CID 137097315
2-[[2-[3-[4-(1-hydroxyethyl)triazol-1-yl]azetidine-1-carbonyl]morpholin-4-yl]methyl]-3H-quinazolin-4-one
CID 154837326
2-[[2-[(2S)-2-methylpiperazine-1-carbonyl]morpholin-4-yl]methyl]-3H-quinazolin-4-one
CID 137127767
2-[[(2S)-2-[(2S)-2-methylpiperazine-1-carbonyl]morpholin-4-yl]methyl]-3H-quinazolin-4-one
CID 137174071
4-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-piperidin-3-ylmorpholine-2-carboxamide
CID 137140921
N-(2-methylpiperidin-3-yl)-4-[(4-oxo-3H-quinazolin-2-yl)methyl]morpholine-2-carboxamide;dihydrochloride
CID 137159327
4-[(4-oxo-3H-quinazolin-2-yl)methyl]-N'-quinoxalin-2-ylmorpholine-2-carbohydrazide
CID 154841493
N-(2-amino-2-cyclopropylethyl)-4-[(4-oxo-3H-quinazolin-2-yl)methyl]morpholine-2-carboxamide;dihydrochloride
CID 137147916
N-(1-amino-2,3-dimethylbutan-2-yl)-4-[(4-oxo-3H-quinazolin-2-yl)methyl]morpholine-2-carboxamide;dihydrochloride
CID 137077527
N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-4-[(4-oxo-3H-quinazolin-2-yl)methyl]morpholine-2-carboxamide
CID 139005887
2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135612889
2-[[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-3H-quinazolin-4-one
CID 137036640

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]morpholin-4-yl]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]morpholin-4-yl]methyl]-3H-quinazolin-4-one (CID 137229611) is 2-[[2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]morpholin-4-yl]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]morpholin-4-yl]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]morpholin-4-yl]methyl]-3H-quinazolin-4-one is O=C(C1CN(Cc2nc3ccccc3c(=O)[nH]2)CCO1)N1C[C@H]2CCCC[C@H]2C1.
What is the InChIKey of 2-[[2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]morpholin-4-yl]methyl]-3H-quinazolin-4-one?
The InChIKey is PGDZLULMDCMARR-MCPYQZEQSA-N. The full InChI is InChI=1S/C22H28N4O3/c27-21-17-7-3-4-8-18(17)23-20(24-21)14-25-9-10-29-19(13-25)22(28)26-11-15-5-1-2-6-16(15)12-26/h3-4,7-8,15-16,19H,1-2,5-6,9-14H2,(H,23,24,27)/t15-,16+,19?.
What are the key properties of 2-[[2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]morpholin-4-yl]methyl]-3H-quinazolin-4-one?
2-[[2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]morpholin-4-yl]methyl]-3H-quinazolin-4-one has a molecular weight of 396.49 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]morpholin-4-yl]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 137229611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).