N-(1-adamantylmethyl)-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide

C25H33N3O4 — CID 55455149

IUPACN-(1-adamantylmethyl)-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide
SMILESCOc1cc2ncn(CCCC(=O)NCC34CC5CC(CC(C5)C3)C4)c(=O)c2cc1OC
InChIInChI=1S/C25H33N3O4/c1-31-21-9-19-20(10-22(21)32-2)27-15-28(24(19)30)5-3-4-23(29)26-14-25-11-16-6-17(12-25)8-18(7-16)13-25/h9-10,15-18H,3-8,11-14H2,1-2H3,(H,26,29)
InChIKeyBJCFZEJYGWOTES-UHFFFAOYSA-N
MW439.56 g/mol
LogP3.53
Rot. Bonds8

About N-(1-adamantylmethyl)-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide

N-(1-adamantylmethyl)-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide (PubChem CID 55455149) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide
PubChem CID55455149
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC NameN-(1-adamantylmethyl)-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide
SMILESCOc1cc2ncn(CCCC(=O)NCC34CC5CC(CC(C5)C3)C4)c(=O)c2cc1OC
InChIInChI=1S/C25H33N3O4/c1-31-21-9-19-20(10-22(21)32-2)27-15-28(24(19)30)5-3-4-23(29)26-14-25-11-16-6-17(12-25)8-18(7-16)13-25/h9-10,15-18H,3-8,11-14H2,1-2H3,(H,26,29)
InChIKeyBJCFZEJYGWOTES-UHFFFAOYSA-N
XLogP3.53
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide?
The IUPAC name of N-(1-adamantylmethyl)-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide (CID 55455149) is N-(1-adamantylmethyl)-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide.
What is the SMILES notation for N-(1-adamantylmethyl)-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide?
The canonical SMILES for N-(1-adamantylmethyl)-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide is COc1cc2ncn(CCCC(=O)NCC34CC5CC(CC(C5)C3)C4)c(=O)c2cc1OC.
What is the InChIKey of N-(1-adamantylmethyl)-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide?
The InChIKey is BJCFZEJYGWOTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-31-21-9-19-20(10-22(21)32-2)27-15-28(24(19)30)5-3-4-23(29)26-14-25-11-16-6-17(12-25)8-18(7-16)13-25/h9-10,15-18H,3-8,11-14H2,1-2H3,(H,26,29).
What are the key properties of N-(1-adamantylmethyl)-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide?
N-(1-adamantylmethyl)-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide has a molecular weight of 439.56 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide is sourced from PubChem (CID 55455149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).