N-[1-(1-adamantyl)ethyl]-4-[(6,7-dimethoxy-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]benzamide

C30H41N3O5 — CID 75550072

IUPACN-[1-(1-adamantyl)ethyl]-4-[(6,7-dimethoxy-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]benzamide
SMILESCOC1CC2NC(=O)N(Cc3ccc(C(=O)NC(C)C45CC6CC(CC(C6)C4)C5)cc3)C(=O)C2CC1OC
InChIInChI=1S/C30H41N3O5/c1-17(30-13-19-8-20(14-30)10-21(9-19)15-30)31-27(34)22-6-4-18(5-7-22)16-33-28(35)23-11-25(37-2)26(38-3)12-24(23)32-29(33)36/h4-7,17,19-21,23-26H,8-16H2,1-3H3,(H,31,34)(H,32,36)
InChIKeyOQMOXGBPLTVIFQ-UHFFFAOYSA-N
MW523.67 g/mol
LogP3.88
Rot. Bonds7

About N-[1-(1-adamantyl)ethyl]-4-[(6,7-dimethoxy-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]benzamide

N-[1-(1-adamantyl)ethyl]-4-[(6,7-dimethoxy-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]benzamide (PubChem CID 75550072) has the molecular formula C30H41N3O5 and a molecular weight of 523.67 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-4-[(6,7-dimethoxy-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-4-[(6,7-dimethoxy-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]benzamide
PubChem CID75550072
Molecular FormulaC30H41N3O5
Molecular Weight523.67 g/mol
Exact Mass523.30
IUPAC NameN-[1-(1-adamantyl)ethyl]-4-[(6,7-dimethoxy-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]benzamide
SMILESCOC1CC2NC(=O)N(Cc3ccc(C(=O)NC(C)C45CC6CC(CC(C6)C4)C5)cc3)C(=O)C2CC1OC
InChIInChI=1S/C30H41N3O5/c1-17(30-13-19-8-20(14-30)10-21(9-19)15-30)31-27(34)22-6-4-18(5-7-22)16-33-28(35)23-11-25(37-2)26(38-3)12-24(23)32-29(33)36/h4-7,17,19-21,23-26H,8-16H2,1-3H3,(H,31,34)(H,32,36)
InChIKeyOQMOXGBPLTVIFQ-UHFFFAOYSA-N
XLogP3.88
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.67
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[1-(1-adamantyl)ethyl]-4-[(6,7-dimethoxy-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-4-[(6,7-dimethoxy-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]benzamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-4-[(6,7-dimethoxy-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]benzamide (CID 75550072) is N-[1-(1-adamantyl)ethyl]-4-[(6,7-dimethoxy-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]benzamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-4-[(6,7-dimethoxy-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]benzamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-4-[(6,7-dimethoxy-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]benzamide is COC1CC2NC(=O)N(Cc3ccc(C(=O)NC(C)C45CC6CC(CC(C6)C4)C5)cc3)C(=O)C2CC1OC.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-4-[(6,7-dimethoxy-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]benzamide?
The InChIKey is OQMOXGBPLTVIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O5/c1-17(30-13-19-8-20(14-30)10-21(9-19)15-30)31-27(34)22-6-4-18(5-7-22)16-33-28(35)23-11-25(37-2)26(38-3)12-24(23)32-29(33)36/h4-7,17,19-21,23-26H,8-16H2,1-3H3,(H,31,34)(H,32,36).
What are the key properties of N-[1-(1-adamantyl)ethyl]-4-[(6,7-dimethoxy-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]benzamide?
N-[1-(1-adamantyl)ethyl]-4-[(6,7-dimethoxy-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]benzamide has a molecular weight of 523.67 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-4-[(6,7-dimethoxy-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]benzamide is sourced from PubChem (CID 75550072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).