N-(1-adamantylmethyl)-3-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propanamide

C29H33N3O2 — CID 4304340

IUPACN-(1-adamantylmethyl)-3-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propanamide
SMILESCc1ccc(-n2c(CCC(=O)NCC34CC5CC(CC(C5)C3)C4)nc3ccccc3c2=O)cc1
InChIInChI=1S/C29H33N3O2/c1-19-6-8-23(9-7-19)32-26(31-25-5-3-2-4-24(25)28(32)34)10-11-27(33)30-18-29-15-20-12-21(16-29)14-22(13-20)17-29/h2-9,20-22H,10-18H2,1H3,(H,30,33)
InChIKeyZLCKGZQIMLGCHH-UHFFFAOYSA-N
MW455.60 g/mol
LogP4.96
Rot. Bonds6

About N-(1-adamantylmethyl)-3-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propanamide

N-(1-adamantylmethyl)-3-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propanamide (PubChem CID 4304340) has the molecular formula C29H33N3O2 and a molecular weight of 455.60 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-3-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propanamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-3-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propanamide
PubChem CID4304340
Molecular FormulaC29H33N3O2
Molecular Weight455.60 g/mol
Exact Mass455.26
IUPAC NameN-(1-adamantylmethyl)-3-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propanamide
SMILESCc1ccc(-n2c(CCC(=O)NCC34CC5CC(CC(C5)C3)C4)nc3ccccc3c2=O)cc1
InChIInChI=1S/C29H33N3O2/c1-19-6-8-23(9-7-19)32-26(31-25-5-3-2-4-24(25)28(32)34)10-11-27(33)30-18-29-15-20-12-21(16-29)14-22(13-20)17-29/h2-9,20-22H,10-18H2,1H3,(H,30,33)
InChIKeyZLCKGZQIMLGCHH-UHFFFAOYSA-N
XLogP4.96
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-3-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propanamide?
The IUPAC name of N-(1-adamantylmethyl)-3-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propanamide (CID 4304340) is N-(1-adamantylmethyl)-3-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propanamide.
What is the SMILES notation for N-(1-adamantylmethyl)-3-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propanamide?
The canonical SMILES for N-(1-adamantylmethyl)-3-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propanamide is Cc1ccc(-n2c(CCC(=O)NCC34CC5CC(CC(C5)C3)C4)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-(1-adamantylmethyl)-3-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propanamide?
The InChIKey is ZLCKGZQIMLGCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O2/c1-19-6-8-23(9-7-19)32-26(31-25-5-3-2-4-24(25)28(32)34)10-11-27(33)30-18-29-15-20-12-21(16-29)14-22(13-20)17-29/h2-9,20-22H,10-18H2,1H3,(H,30,33).
What are the key properties of N-(1-adamantylmethyl)-3-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propanamide?
N-(1-adamantylmethyl)-3-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propanamide has a molecular weight of 455.60 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-3-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propanamide is sourced from PubChem (CID 4304340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).