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

C22H29N5O4 — CID 136828999

IUPAC(3aR,7aR)-2-[3-oxo-3-(4-oxo-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)N1CCc2c(nc(N3CCCC3)[nH]c2=O)C1
InChIInChI=1S/C22H29N5O4/c28-18(8-12-27-20(30)14-5-1-2-6-15(14)21(27)31)26-11-7-16-17(13-26)23-22(24-19(16)29)25-9-3-4-10-25/h14-15H,1-13H2,(H,23,24,29)/t14-,15-/m1/s1
InChIKeySUHNAWKPPRGFHU-HUUCEWRRSA-N
MW427.51 g/mol
LogP0.82
Rot. Bonds4

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

(3aR,7aR)-2-[3-oxo-3-(4-oxo-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 136828999) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is (3aR,7aR)-2-[3-oxo-3-(4-oxo-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[3-oxo-3-(4-oxo-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID136828999
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Name(3aR,7aR)-2-[3-oxo-3-(4-oxo-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)N1CCc2c(nc(N3CCCC3)[nH]c2=O)C1
InChIInChI=1S/C22H29N5O4/c28-18(8-12-27-20(30)14-5-1-2-6-15(14)21(27)31)26-11-7-16-17(13-26)23-22(24-19(16)29)25-9-3-4-10-25/h14-15H,1-13H2,(H,23,24,29)/t14-,15-/m1/s1
InChIKeySUHNAWKPPRGFHU-HUUCEWRRSA-N
XLogP0.82
TPSA106.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,7aR)-2-[3-oxo-3-(4-oxo-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propyl]-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-oxo-3-(4-oxo-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[3-oxo-3-(4-oxo-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 136828999) is (3aR,7aR)-2-[3-oxo-3-(4-oxo-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[3-oxo-3-(4-oxo-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[3-oxo-3-(4-oxo-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)N1CCc2c(nc(N3CCCC3)[nH]c2=O)C1.
What is the InChIKey of (3aR,7aR)-2-[3-oxo-3-(4-oxo-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is SUHNAWKPPRGFHU-HUUCEWRRSA-N. The full InChI is InChI=1S/C22H29N5O4/c28-18(8-12-27-20(30)14-5-1-2-6-15(14)21(27)31)26-11-7-16-17(13-26)23-22(24-19(16)29)25-9-3-4-10-25/h14-15H,1-13H2,(H,23,24,29)/t14-,15-/m1/s1.
What are the key properties of (3aR,7aR)-2-[3-oxo-3-(4-oxo-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,7aR)-2-[3-oxo-3-(4-oxo-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 427.51 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[3-oxo-3-(4-oxo-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 136828999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).