3-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(2R)-6-methylheptan-2-yl]propanamide

C23H33N3O3 — CID 51872736

IUPAC3-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(2R)-6-methylheptan-2-yl]propanamide
SMILESCC(C)CCC[C@@H](C)NC(=O)CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C
InChIInChI=1S/C23H33N3O3/c1-16(2)8-7-9-17(3)24-20(27)13-15-25-22(29)18-10-5-6-11-19(18)26-21(28)12-14-23(25,26)4/h5-6,10-11,16-17H,7-9,12-15H2,1-4H3,(H,24,27)/t17-,23-/m1/s1
InChIKeyKFYFTHKYGNWVPT-UZUQRXQVSA-N
MW399.54 g/mol
LogP3.71
Rot. Bonds8

About 3-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(2R)-6-methylheptan-2-yl]propanamide

3-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(2R)-6-methylheptan-2-yl]propanamide (PubChem CID 51872736) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is 3-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(2R)-6-methylheptan-2-yl]propanamide.

Molecular Properties

Compound Name3-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(2R)-6-methylheptan-2-yl]propanamide
PubChem CID51872736
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name3-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(2R)-6-methylheptan-2-yl]propanamide
SMILESCC(C)CCC[C@@H](C)NC(=O)CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C
InChIInChI=1S/C23H33N3O3/c1-16(2)8-7-9-17(3)24-20(27)13-15-25-22(29)18-10-5-6-11-19(18)26-21(28)12-14-23(25,26)4/h5-6,10-11,16-17H,7-9,12-15H2,1-4H3,(H,24,27)/t17-,23-/m1/s1
InChIKeyKFYFTHKYGNWVPT-UZUQRXQVSA-N
XLogP3.71
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Propyl-1,2,3,4-tetrahydroquinazoline-2,4-dione
CID 4344644
Glycosmicine
CID 11788
2,3-Dihydro-2-(4-methylphenyl)-4(1H)-quinazolinone
CID 2818760
3-(2-chloroethyl)(1H,3H)quinazoline-2,4-dione
CID 78766
2-(4-(dimethylamino)phenyl)-2,3-dihydroquinazolin-4(1H)-one
CID 3157451
1-Piperidin-1-ylmethyl-1H-indole-2,3-dione
CID 262695
1,3-Dimethyl-2,4(1H,3H)-quinazolinedione
CID 101217
2,3-Dihydro-2-methyl-4(1H)-quinazolinone
CID 14807234
2,3-Dihydro-2-(3-methylphenyl)-4(1H)-quinazolinone
CID 292559
3-Allyl-2-mercapto-3H-quinazolin-4-one
CID 657947
3-ethylquinazoline-2,4(1H,3H)-dione
CID 747439
3-Methyl-1,2,3,4-tetrahydroquinazoline-2,4-dione
CID 344385

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(2R)-6-methylheptan-2-yl]propanamide?
The IUPAC name of 3-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(2R)-6-methylheptan-2-yl]propanamide (CID 51872736) is 3-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(2R)-6-methylheptan-2-yl]propanamide.
What is the SMILES notation for 3-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(2R)-6-methylheptan-2-yl]propanamide?
The canonical SMILES for 3-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(2R)-6-methylheptan-2-yl]propanamide is CC(C)CCC[C@@H](C)NC(=O)CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C.
What is the InChIKey of 3-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(2R)-6-methylheptan-2-yl]propanamide?
The InChIKey is KFYFTHKYGNWVPT-UZUQRXQVSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-16(2)8-7-9-17(3)24-20(27)13-15-25-22(29)18-10-5-6-11-19(18)26-21(28)12-14-23(25,26)4/h5-6,10-11,16-17H,7-9,12-15H2,1-4H3,(H,24,27)/t17-,23-/m1/s1.
What are the key properties of 3-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(2R)-6-methylheptan-2-yl]propanamide?
3-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(2R)-6-methylheptan-2-yl]propanamide has a molecular weight of 399.54 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(2R)-6-methylheptan-2-yl]propanamide is sourced from PubChem (CID 51872736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).