N-[3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-2,4-dioxo-1H-quinazolin-7-yl]acetamide

C25H28N4O4 — CID 18664465

IUPACN-[3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-2,4-dioxo-1H-quinazolin-7-yl]acetamide
SMILESCOc1cccc2c1CC[C@H]1CNC(CCn3c(=O)[nH]c4cc(NC(C)=O)ccc4c3=O)[C@@H]21
InChIInChI=1S/C25H28N4O4/c1-14(30)27-16-7-9-19-21(12-16)28-25(32)29(24(19)31)11-10-20-23-15(13-26-20)6-8-17-18(23)4-3-5-22(17)33-2/h3-5,7,9,12,15,20,23,26H,6,8,10-11,13H2,1-2H3,(H,27,30)(H,28,32)/t15-,20?,23+/m0/s1
InChIKeyYLTFTZPNYUQGEO-FZVNPLTNSA-N
MW448.52 g/mol
LogP2.36
Rot. Bonds5

About N-[3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-2,4-dioxo-1H-quinazolin-7-yl]acetamide

N-[3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-2,4-dioxo-1H-quinazolin-7-yl]acetamide (PubChem CID 18664465) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is N-[3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-2,4-dioxo-1H-quinazolin-7-yl]acetamide.

Molecular Properties

Compound NameN-[3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-2,4-dioxo-1H-quinazolin-7-yl]acetamide
PubChem CID18664465
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC NameN-[3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-2,4-dioxo-1H-quinazolin-7-yl]acetamide
SMILESCOc1cccc2c1CC[C@H]1CNC(CCn3c(=O)[nH]c4cc(NC(C)=O)ccc4c3=O)[C@@H]21
InChIInChI=1S/C25H28N4O4/c1-14(30)27-16-7-9-19-21(12-16)28-25(32)29(24(19)31)11-10-20-23-15(13-26-20)6-8-17-18(23)4-3-5-22(17)33-2/h3-5,7,9,12,15,20,23,26H,6,8,10-11,13H2,1-2H3,(H,27,30)(H,28,32)/t15-,20?,23+/m0/s1
InChIKeyYLTFTZPNYUQGEO-FZVNPLTNSA-N
XLogP2.36
TPSA105.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-2,4-dioxo-1H-quinazolin-7-yl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate;hydrochloride
CID 19064893
7-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-1H-quinazoline-2,4-dione;hydrochloride
CID 19064934
3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-7-chloro-1H-quinazoline-2,4-dione;hydrochloride
CID 22861385
3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-1H-quinazoline-2,4-dione
CID 18664475
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
6-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-1H-quinazoline-2,4-dione
CID 19064778
5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-8-oxa-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione
CID 22869284
3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-7-methyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 19064930
3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 19064817
5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
CID 22869194
ethyl 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-2,4-dioxo-1,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride
CID 70204370
6,7-dimethoxy-3-[4-(9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)butyl]-1H-quinazoline-2,4-dione
CID 19064799

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-2,4-dioxo-1H-quinazolin-7-yl]acetamide?
The IUPAC name of N-[3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-2,4-dioxo-1H-quinazolin-7-yl]acetamide (CID 18664465) is N-[3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-2,4-dioxo-1H-quinazolin-7-yl]acetamide.
What is the SMILES notation for N-[3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-2,4-dioxo-1H-quinazolin-7-yl]acetamide?
The canonical SMILES for N-[3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-2,4-dioxo-1H-quinazolin-7-yl]acetamide is COc1cccc2c1CC[C@H]1CNC(CCn3c(=O)[nH]c4cc(NC(C)=O)ccc4c3=O)[C@@H]21.
What is the InChIKey of N-[3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-2,4-dioxo-1H-quinazolin-7-yl]acetamide?
The InChIKey is YLTFTZPNYUQGEO-FZVNPLTNSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-14(30)27-16-7-9-19-21(12-16)28-25(32)29(24(19)31)11-10-20-23-15(13-26-20)6-8-17-18(23)4-3-5-22(17)33-2/h3-5,7,9,12,15,20,23,26H,6,8,10-11,13H2,1-2H3,(H,27,30)(H,28,32)/t15-,20?,23+/m0/s1.
What are the key properties of N-[3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-2,4-dioxo-1H-quinazolin-7-yl]acetamide?
N-[3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-2,4-dioxo-1H-quinazolin-7-yl]acetamide has a molecular weight of 448.52 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-2,4-dioxo-1H-quinazolin-7-yl]acetamide is sourced from PubChem (CID 18664465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).