(3aR,7aR)-2-[3-(2-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C19H24N4O4 — CID 136828970

IUPAC(3aR,7aR)-2-[3-(2-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1nc2c(c(=O)[nH]1)CCN(C(=O)CCN1C(=O)[C@@H]3CCCC[C@H]3C1=O)C2
InChIInChI=1S/C19H24N4O4/c1-11-20-15-10-22(8-6-14(15)17(25)21-11)16(24)7-9-23-18(26)12-4-2-3-5-13(12)19(23)27/h12-13H,2-10H2,1H3,(H,20,21,25)/t12-,13-/m1/s1
InChIKeyVTGFZYHHZDEXDS-CHWSQXEVSA-N
MW372.43 g/mol
LogP0.53
Rot. Bonds3

About (3aR,7aR)-2-[3-(2-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aR,7aR)-2-[3-(2-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 136828970) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is (3aR,7aR)-2-[3-(2-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[3-(2-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID136828970
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Name(3aR,7aR)-2-[3-(2-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1nc2c(c(=O)[nH]1)CCN(C(=O)CCN1C(=O)[C@@H]3CCCC[C@H]3C1=O)C2
InChIInChI=1S/C19H24N4O4/c1-11-20-15-10-22(8-6-14(15)17(25)21-11)16(24)7-9-23-18(26)12-4-2-3-5-13(12)19(23)27/h12-13H,2-10H2,1H3,(H,20,21,25)/t12-,13-/m1/s1
InChIKeyVTGFZYHHZDEXDS-CHWSQXEVSA-N
XLogP0.53
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,7aR)-2-[3-(2-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[3-(2-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[3-(2-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 136828970) is (3aR,7aR)-2-[3-(2-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[3-(2-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[3-(2-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is Cc1nc2c(c(=O)[nH]1)CCN(C(=O)CCN1C(=O)[C@@H]3CCCC[C@H]3C1=O)C2.
What is the InChIKey of (3aR,7aR)-2-[3-(2-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is VTGFZYHHZDEXDS-CHWSQXEVSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-11-20-15-10-22(8-6-14(15)17(25)21-11)16(24)7-9-23-18(26)12-4-2-3-5-13(12)19(23)27/h12-13H,2-10H2,1H3,(H,20,21,25)/t12-,13-/m1/s1.
What are the key properties of (3aR,7aR)-2-[3-(2-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,7aR)-2-[3-(2-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 372.43 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[3-(2-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 136828970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).