(3aS,7aS)-2-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C20H22N4O3 — CID 135754026

IUPAC(3aS,7aS)-2-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCN(Cc1nc2ccccc2c(=O)[nH]1)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C20H22N4O3/c1-2-23(11-17-21-16-10-6-5-9-15(16)18(25)22-17)12-24-19(26)13-7-3-4-8-14(13)20(24)27/h3-6,9-10,13-14H,2,7-8,11-12H2,1H3,(H,21,22,25)/t13-,14-/m0/s1
InChIKeySOQYWBDEJVJEAM-KBPBESRZSA-N
MW366.42 g/mol
LogP1.65
Rot. Bonds5

About (3aS,7aS)-2-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aS)-2-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 135754026) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is (3aS,7aS)-2-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID135754026
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name(3aS,7aS)-2-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCN(Cc1nc2ccccc2c(=O)[nH]1)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C20H22N4O3/c1-2-23(11-17-21-16-10-6-5-9-15(16)18(25)22-17)12-24-19(26)13-7-3-4-8-14(13)20(24)27/h3-6,9-10,13-14H,2,7-8,11-12H2,1H3,(H,21,22,25)/t13-,14-/m0/s1
InChIKeySOQYWBDEJVJEAM-KBPBESRZSA-N
XLogP1.65
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aS,7aS)-2-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

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Related Compounds

(5R,6S)-3-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 135754022
2-[[ethyl(naphthalen-1-ylmethyl)amino]methyl]-3H-quinazolin-4-one
CID 135808474
2-[[(2-chlorophenyl)methyl-ethylamino]methyl]-3H-quinazolin-4-one
CID 135808290
2-[[[2-(azocan-1-yl)-2-oxoethyl]-ethylamino]methyl]-3H-quinazolin-4-one
CID 135569895
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 135821063
2-[[ethyl-[[(2S)-oxan-2-yl]methyl]amino]methyl]-3H-quinazolin-4-one
CID 135808114
N-ethyl-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135824653
2-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135415520
2-[[ethyl(piperidin-3-ylmethyl)amino]methyl]-3H-quinazolin-4-one;hydrochloride
CID 137154638
2-[[ethyl-[(3-fluorophenyl)methyl]amino]methyl]-3H-quinazolin-4-one
CID 135756515
4-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]benzamide
CID 135926229
2-[[(3-chloro-1-benzothiophen-2-yl)methyl-ethylamino]methyl]-3H-quinazolin-4-one
CID 135777061

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 135754026) is (3aS,7aS)-2-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCN(Cc1nc2ccccc2c(=O)[nH]1)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O.
What is the InChIKey of (3aS,7aS)-2-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is SOQYWBDEJVJEAM-KBPBESRZSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-2-23(11-17-21-16-10-6-5-9-15(16)18(25)22-17)12-24-19(26)13-7-3-4-8-14(13)20(24)27/h3-6,9-10,13-14H,2,7-8,11-12H2,1H3,(H,21,22,25)/t13-,14-/m0/s1.
What are the key properties of (3aS,7aS)-2-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aS)-2-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 366.42 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 135754026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).