3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-6-methoxy-7-propan-2-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione

C25H31N3O4S — CID 10624165

IUPAC3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-6-methoxy-7-propan-2-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(C(C)C)c(OC)sc4c3=O)C[C@@H]21
InChIInChI=1S/C25H31N3O4S/c1-14(2)20-21-22(33-24(20)32-4)23(29)28(25(30)26-21)11-10-27-12-15-8-9-17-16(18(15)13-27)6-5-7-19(17)31-3/h5-7,14-15,18H,8-13H2,1-4H3,(H,26,30)/t15-,18+/m0/s1
InChIKeyKHIULIFNYWCVQZ-MAUKXSAKSA-N
MW469.61 g/mol
LogP3.55
Rot. Bonds6

About 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-6-methoxy-7-propan-2-yl-1H-thieno[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]-6-methoxy-7-propan-2-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 10624165) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-6-methoxy-7-propan-2-yl-1H-thieno[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]-6-methoxy-7-propan-2-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID10624165
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-6-methoxy-7-propan-2-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(C(C)C)c(OC)sc4c3=O)C[C@@H]21
InChIInChI=1S/C25H31N3O4S/c1-14(2)20-21-22(33-24(20)32-4)23(29)28(25(30)26-21)11-10-27-12-15-8-9-17-16(18(15)13-27)6-5-7-19(17)31-3/h5-7,14-15,18H,8-13H2,1-4H3,(H,26,30)/t15-,18+/m0/s1
InChIKeyKHIULIFNYWCVQZ-MAUKXSAKSA-N
XLogP3.55
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-6-methoxy-7-propan-2-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 10095156
3-[2-(6-Methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-7-phenyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 10504673
3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-8-chloro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 10553935
6-Methoxy-3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 10622402
3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-9-methoxy-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 10625617
3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2,4-dioxo-1H-[1]benzothiolo[3,2-d]pyrimidine-7-carboxamide
CID 10673690
3-[2-(6-Methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-1H-thieno[3,4-d]pyrimidine-2,4-dione
CID 10678154
3-[2-(6-Methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 10692195
3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-9-methyl-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 10696645
3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-N,N-dimethyl-2,4-dioxo-1H-[1]benzothiolo[3,2-d]pyrimidine-8-carboxamide
CID 10698013
3-[2-(6-Methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-7-methyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 10740369
(Cis)3-[2-(6-Methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-1H-benzo[4,5]thieno[3,2-d]pyrimidine-2,4-dione
CID 10742076

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]-6-methoxy-7-propan-2-yl-1H-thieno[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]-6-methoxy-7-propan-2-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 10624165) is 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-6-methoxy-7-propan-2-yl-1H-thieno[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]-6-methoxy-7-propan-2-yl-1H-thieno[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]-6-methoxy-7-propan-2-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione is COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(C(C)C)c(OC)sc4c3=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]-6-methoxy-7-propan-2-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is KHIULIFNYWCVQZ-MAUKXSAKSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-14(2)20-21-22(33-24(20)32-4)23(29)28(25(30)26-21)11-10-27-12-15-8-9-17-16(18(15)13-27)6-5-7-19(17)31-3/h5-7,14-15,18H,8-13H2,1-4H3,(H,26,30)/t15-,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]-6-methoxy-7-propan-2-yl-1H-thieno[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]-6-methoxy-7-propan-2-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 469.61 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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]-6-methoxy-7-propan-2-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 10624165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).