3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-1H-pyrido[3,4-d]pyrimidine-2,4-dione

C22H24N4O3 — CID 22861395

IUPAC3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-1H-pyrido[3,4-d]pyrimidine-2,4-dione
SMILESCOc1cccc2c1CC[C@H]1CNC(CCn3c(=O)[nH]c4cnccc4c3=O)[C@@H]21
InChIInChI=1S/C22H24N4O3/c1-29-19-4-2-3-15-14(19)6-5-13-11-24-17(20(13)15)8-10-26-21(27)16-7-9-23-12-18(16)25-22(26)28/h2-4,7,9,12-13,17,20,24H,5-6,8,10-11H2,1H3,(H,25,28)/t13-,17?,20+/m0/s1
InChIKeyBKGVKMKNRSADAX-DOPOYZHKSA-N
MW392.46 g/mol
LogP1.80
Rot. Bonds4

About 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-1H-pyrido[3,4-d]pyrimidine-2,4-dione

3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-1H-pyrido[3,4-d]pyrimidine-2,4-dione (PubChem CID 22861395) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-1H-pyrido[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-1H-pyrido[3,4-d]pyrimidine-2,4-dione
PubChem CID22861395
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-1H-pyrido[3,4-d]pyrimidine-2,4-dione
SMILESCOc1cccc2c1CC[C@H]1CNC(CCn3c(=O)[nH]c4cnccc4c3=O)[C@@H]21
InChIInChI=1S/C22H24N4O3/c1-29-19-4-2-3-15-14(19)6-5-13-11-24-17(20(13)15)8-10-26-21(27)16-7-9-23-12-18(16)25-22(26)28/h2-4,7,9,12-13,17,20,24H,5-6,8,10-11H2,1H3,(H,25,28)/t13-,17?,20+/m0/s1
InChIKeyBKGVKMKNRSADAX-DOPOYZHKSA-N
XLogP1.80
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-1H-pyrido[3,4-d]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-1H-pyrido[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-1H-pyrido[3,4-d]pyrimidine-2,4-dione (CID 22861395) is 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-1H-pyrido[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-1H-pyrido[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-1H-pyrido[3,4-d]pyrimidine-2,4-dione is COc1cccc2c1CC[C@H]1CNC(CCn3c(=O)[nH]c4cnccc4c3=O)[C@@H]21.
What is the InChIKey of 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-1H-pyrido[3,4-d]pyrimidine-2,4-dione?
The InChIKey is BKGVKMKNRSADAX-DOPOYZHKSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-29-19-4-2-3-15-14(19)6-5-13-11-24-17(20(13)15)8-10-26-21(27)16-7-9-23-12-18(16)25-22(26)28/h2-4,7,9,12-13,17,20,24H,5-6,8,10-11H2,1H3,(H,25,28)/t13-,17?,20+/m0/s1.
What are the key properties of 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-1H-pyrido[3,4-d]pyrimidine-2,4-dione?
3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-1H-pyrido[3,4-d]pyrimidine-2,4-dione has a molecular weight of 392.46 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-1H-pyrido[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 22861395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).