(3aS)-N-(4-butoxyphenyl)-1,5-dioxo-3,4-dihydro-2H-pyrrolo[1,2-a]quinazoline-3a-carboxamide

C22H23N3O4 — CID 51974892

IUPAC(3aS)-N-(4-butoxyphenyl)-1,5-dioxo-3,4-dihydro-2H-pyrrolo[1,2-a]quinazoline-3a-carboxamide
SMILESCCCCOc1ccc(NC(=O)[C@]23CCC(=O)N2c2ccccc2C(=O)N3)cc1
InChIInChI=1S/C22H23N3O4/c1-2-3-14-29-16-10-8-15(9-11-16)23-21(28)22-13-12-19(26)25(22)18-7-5-4-6-17(18)20(27)24-22/h4-11H,2-3,12-14H2,1H3,(H,23,28)(H,24,27)/t22-/m0/s1
InChIKeyNHJMFUDVGLCNLG-QFIPXVFZSA-N
MW393.44 g/mol
LogP3.07
Rot. Bonds6

About (3aS)-N-(4-butoxyphenyl)-1,5-dioxo-3,4-dihydro-2H-pyrrolo[1,2-a]quinazoline-3a-carboxamide

(3aS)-N-(4-butoxyphenyl)-1,5-dioxo-3,4-dihydro-2H-pyrrolo[1,2-a]quinazoline-3a-carboxamide (PubChem CID 51974892) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is (3aS)-N-(4-butoxyphenyl)-1,5-dioxo-3,4-dihydro-2H-pyrrolo[1,2-a]quinazoline-3a-carboxamide.

Molecular Properties

Compound Name(3aS)-N-(4-butoxyphenyl)-1,5-dioxo-3,4-dihydro-2H-pyrrolo[1,2-a]quinazoline-3a-carboxamide
PubChem CID51974892
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name(3aS)-N-(4-butoxyphenyl)-1,5-dioxo-3,4-dihydro-2H-pyrrolo[1,2-a]quinazoline-3a-carboxamide
SMILESCCCCOc1ccc(NC(=O)[C@]23CCC(=O)N2c2ccccc2C(=O)N3)cc1
InChIInChI=1S/C22H23N3O4/c1-2-3-14-29-16-10-8-15(9-11-16)23-21(28)22-13-12-19(26)25(22)18-7-5-4-6-17(18)20(27)24-22/h4-11H,2-3,12-14H2,1H3,(H,23,28)(H,24,27)/t22-/m0/s1
InChIKeyNHJMFUDVGLCNLG-QFIPXVFZSA-N
XLogP3.07
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3aR)-N-(3-bromophenyl)-1,5-dioxo-3,4-dihydro-2H-pyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 51974302
N-(4-butoxyphenyl)-1-methoxycyclohexane-1-carboxamide
CID 100703561
N-(4-butoxyphenyl)-1-ethoxycyclohexane-1-carboxamide
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CID 4939729
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CID 90524964
N-(4-benzamidophenyl)-4-butoxybenzamide
CID 17235408
(3S)-1-benzyl-N-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 124523040
1-(4-butoxyphenyl)-3-(1-ethyl-2-oxo-3H-indol-5-yl)urea
CID 30375820
(3S)-1-(2-methylphenyl)-5-oxo-N-(4-propoxyphenyl)pyrrolidine-3-carboxamide
CID 124529053
2-methyl-N-naphthalen-2-yl-5-oxo-1-(2-phenoxyethyl)pyrrolidine-2-carboxamide
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N-(4-butoxyphenyl)butanamide
CID 4939679

Frequently Asked Questions

What is the IUPAC name of (3aS)-N-(4-butoxyphenyl)-1,5-dioxo-3,4-dihydro-2H-pyrrolo[1,2-a]quinazoline-3a-carboxamide?
The IUPAC name of (3aS)-N-(4-butoxyphenyl)-1,5-dioxo-3,4-dihydro-2H-pyrrolo[1,2-a]quinazoline-3a-carboxamide (CID 51974892) is (3aS)-N-(4-butoxyphenyl)-1,5-dioxo-3,4-dihydro-2H-pyrrolo[1,2-a]quinazoline-3a-carboxamide.
What is the SMILES notation for (3aS)-N-(4-butoxyphenyl)-1,5-dioxo-3,4-dihydro-2H-pyrrolo[1,2-a]quinazoline-3a-carboxamide?
The canonical SMILES for (3aS)-N-(4-butoxyphenyl)-1,5-dioxo-3,4-dihydro-2H-pyrrolo[1,2-a]quinazoline-3a-carboxamide is CCCCOc1ccc(NC(=O)[C@]23CCC(=O)N2c2ccccc2C(=O)N3)cc1.
What is the InChIKey of (3aS)-N-(4-butoxyphenyl)-1,5-dioxo-3,4-dihydro-2H-pyrrolo[1,2-a]quinazoline-3a-carboxamide?
The InChIKey is NHJMFUDVGLCNLG-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-2-3-14-29-16-10-8-15(9-11-16)23-21(28)22-13-12-19(26)25(22)18-7-5-4-6-17(18)20(27)24-22/h4-11H,2-3,12-14H2,1H3,(H,23,28)(H,24,27)/t22-/m0/s1.
What are the key properties of (3aS)-N-(4-butoxyphenyl)-1,5-dioxo-3,4-dihydro-2H-pyrrolo[1,2-a]quinazoline-3a-carboxamide?
(3aS)-N-(4-butoxyphenyl)-1,5-dioxo-3,4-dihydro-2H-pyrrolo[1,2-a]quinazoline-3a-carboxamide has a molecular weight of 393.44 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-N-(4-butoxyphenyl)-1,5-dioxo-3,4-dihydro-2H-pyrrolo[1,2-a]quinazoline-3a-carboxamide is sourced from PubChem (CID 51974892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).