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

C22H24N4O3 — CID 10582623

IUPAC3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-1H-pyrido[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cccnc4c3=O)C[C@@H]21
InChIInChI=1S/C22H24N4O3/c1-29-19-6-2-4-15-16(19)8-7-14-12-25(13-17(14)15)10-11-26-21(27)20-18(24-22(26)28)5-3-9-23-20/h2-6,9,14,17H,7-8,10-13H2,1H3,(H,24,28)/t14-,17+/m0/s1
InChIKeyUUWKLRJOWBMKIO-WMLDXEAASA-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[3,2-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[3,2-d]pyrimidine-2,4-dione (PubChem CID 10582623) 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[3,2-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[3,2-d]pyrimidine-2,4-dione
PubChem CID10582623
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[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cccnc4c3=O)C[C@@H]21
InChIInChI=1S/C22H24N4O3/c1-29-19-6-2-4-15-16(19)8-7-14-12-25(13-17(14)15)10-11-26-21(27)20-18(24-22(26)28)5-3-9-23-20/h2-6,9,14,17H,7-8,10-13H2,1H3,(H,24,28)/t14-,17+/m0/s1
InChIKeyUUWKLRJOWBMKIO-WMLDXEAASA-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[3,2-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

A-131701
CID 10527469
(R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(4-(2-methylpyridin-4-yl)phenyl)imidazolidine-2,4-dione
CID 46933694
(R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(4-(pyridin-2-yl)phenyl)imidazolidine-2,4-dione
CID 49865044
(R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-((6-((1-methylpiperidin-4-yl)methyl)pyridin-3-yl)ethynyl)imidazolidine-2,4-dione
CID 52944849
5-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
CID 10411384
3-[2-(6-Methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 10765077
(R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(4-(pyrazin-2-yl)phenyl)imidazolidine-2,4-dione
CID 49865165
(5R)-5-[2-[6-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-pyridinyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 46198868
(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione
CID 46200889
N-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide
CID 58041907
3-[2-[4-(2-Methoxyphenyl)piperidin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 10093481
3-[2-(6-Methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-1H-pteridine-2,4-dione
CID 10582624

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[3,2-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[3,2-d]pyrimidine-2,4-dione (CID 10582623) is 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-1H-pyrido[3,2-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[3,2-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[3,2-d]pyrimidine-2,4-dione is COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cccnc4c3=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[3,2-d]pyrimidine-2,4-dione?
The InChIKey is UUWKLRJOWBMKIO-WMLDXEAASA-N. The full InChI is InChI=1S/C22H24N4O3/c1-29-19-6-2-4-15-16(19)8-7-14-12-25(13-17(14)15)10-11-26-21(27)20-18(24-22(26)28)5-3-9-23-20/h2-6,9,14,17H,7-8,10-13H2,1H3,(H,24,28)/t14-,17+/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[3,2-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[3,2-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[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 10582623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).