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

C22H24N4O3 — CID 10620533

IUPAC3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCOc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4ncccc4c3=O)C[C@@H]21
InChIInChI=1S/C22H24N4O3/c1-29-19-6-2-4-15-16(19)8-7-14-12-25(13-18(14)15)10-11-26-21(27)17-5-3-9-23-20(17)24-22(26)28/h2-6,9,14,18H,7-8,10-13H2,1H3,(H,23,24,28)/t14-,18+/m0/s1
InChIKeyZJHGMJHJDHEYNX-KBXCAEBGSA-N
MW392.46 g/mol
LogP1.76
Rot. Bonds4

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

3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 10620533) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID10620533
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCOc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4ncccc4c3=O)C[C@@H]21
InChIInChI=1S/C22H24N4O3/c1-29-19-6-2-4-15-16(19)8-7-14-12-25(13-18(14)15)10-11-26-21(27)17-5-3-9-23-20(17)24-22(26)28/h2-6,9,14,18H,7-8,10-13H2,1H3,(H,23,24,28)/t14-,18+/m0/s1
InChIKeyZJHGMJHJDHEYNX-KBXCAEBGSA-N
XLogP1.76
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-1H-pyrido[2,3-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-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione (CID 10620533) is 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione is COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4ncccc4c3=O)C[C@@H]21.
What is the InChIKey of 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is ZJHGMJHJDHEYNX-KBXCAEBGSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-29-19-6-2-4-15-16(19)8-7-14-12-25(13-18(14)15)10-11-26-21(27)17-5-3-9-23-20(17)24-22(26)28/h2-6,9,14,18H,7-8,10-13H2,1H3,(H,23,24,28)/t14-,18+/m0/s1.
What are the key properties of 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione?
3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 392.46 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 10620533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).