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

C25H28N4O4 — CID 10527466

IUPACN-[3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2,4-dioxo-1H-quinazolin-7-yl]acetamide
SMILESCOc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cc(NC(C)=O)ccc4c3=O)C[C@@H]21
InChIInChI=1S/C25H28N4O4/c1-15(30)26-17-7-9-20-22(12-17)27-25(32)29(24(20)31)11-10-28-13-16-6-8-19-18(21(16)14-28)4-3-5-23(19)33-2/h3-5,7,9,12,16,21H,6,8,10-11,13-14H2,1-2H3,(H,26,30)(H,27,32)/t16-,21+/m0/s1
InChIKeyCDHRNZXTVNDRBC-HRAATJIYSA-N
MW448.52 g/mol
LogP2.32
Rot. Bonds5

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

N-[3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2,4-dioxo-1H-quinazolin-7-yl]acetamide (PubChem CID 10527466) 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-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2,4-dioxo-1H-quinazolin-7-yl]acetamide.

Molecular Properties

Compound NameN-[3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2,4-dioxo-1H-quinazolin-7-yl]acetamide
PubChem CID10527466
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC NameN-[3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2,4-dioxo-1H-quinazolin-7-yl]acetamide
SMILESCOc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cc(NC(C)=O)ccc4c3=O)C[C@@H]21
InChIInChI=1S/C25H28N4O4/c1-15(30)26-17-7-9-20-22(12-17)27-25(32)29(24(20)31)11-10-28-13-16-6-8-19-18(21(16)14-28)4-3-5-23(19)33-2/h3-5,7,9,12,16,21H,6,8,10-11,13-14H2,1-2H3,(H,26,30)(H,27,32)/t16-,21+/m0/s1
InChIKeyCDHRNZXTVNDRBC-HRAATJIYSA-N
XLogP2.32
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2,4-dioxo-1H-quinazolin-7-yl]acetamide?
The IUPAC name of N-[3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2,4-dioxo-1H-quinazolin-7-yl]acetamide (CID 10527466) is N-[3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2,4-dioxo-1H-quinazolin-7-yl]acetamide.
What is the SMILES notation for N-[3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2,4-dioxo-1H-quinazolin-7-yl]acetamide?
The canonical SMILES for N-[3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2,4-dioxo-1H-quinazolin-7-yl]acetamide is COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cc(NC(C)=O)ccc4c3=O)C[C@@H]21.
What is the InChIKey of N-[3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2,4-dioxo-1H-quinazolin-7-yl]acetamide?
The InChIKey is CDHRNZXTVNDRBC-HRAATJIYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-15(30)26-17-7-9-20-22(12-17)27-25(32)29(24(20)31)11-10-28-13-16-6-8-19-18(21(16)14-28)4-3-5-23(19)33-2/h3-5,7,9,12,16,21H,6,8,10-11,13-14H2,1-2H3,(H,26,30)(H,27,32)/t16-,21+/m0/s1.
What are the key properties of N-[3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2,4-dioxo-1H-quinazolin-7-yl]acetamide?
N-[3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2,4-dioxo-1H-quinazolin-7-yl]acetamide has a molecular weight of 448.52 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2,4-dioxo-1H-quinazolin-7-yl]acetamide is sourced from PubChem (CID 10527466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).