3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]propanamide

C25H31N5O3 — CID 60524840

IUPAC3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]propanamide
SMILESCC12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)Nc1cc(CC2CCCCC2)[nH]n1
InChIInChI=1S/C25H31N5O3/c1-25-13-11-23(32)30(25)20-10-6-5-9-19(20)24(33)29(25)14-12-22(31)26-21-16-18(27-28-21)15-17-7-3-2-4-8-17/h5-6,9-10,16-17H,2-4,7-8,11-15H2,1H3,(H2,26,27,28,31)
InChIKeyPOCSASIRLQYTCR-UHFFFAOYSA-N
MW449.56 g/mol
LogP3.86
Rot. Bonds6

About 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]propanamide

3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]propanamide (PubChem CID 60524840) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]propanamide.

Molecular Properties

Compound Name3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]propanamide
PubChem CID60524840
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]propanamide
SMILESCC12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)Nc1cc(CC2CCCCC2)[nH]n1
InChIInChI=1S/C25H31N5O3/c1-25-13-11-23(32)30(25)20-10-6-5-9-19(20)24(33)29(25)14-12-22(31)26-21-16-18(27-28-21)15-17-7-3-2-4-8-17/h5-6,9-10,16-17H,2-4,7-8,11-15H2,1H3,(H2,26,27,28,31)
InChIKeyPOCSASIRLQYTCR-UHFFFAOYSA-N
XLogP3.86
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 55861896
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(cyclohexylmethyl)acetamide
CID 75414434
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(cyclohex-3-en-1-ylmethyl)propanamide
CID 48874765
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(methoxymethyl)phenyl]propanamide
CID 55780273
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(3,4-diethoxyphenyl)propanamide
CID 46438756
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-propylpropanamide
CID 46437673
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 46597234
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]propanamide
CID 55596868
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2-ethylsulfonylphenyl)propanamide
CID 55612952
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[4-(benzimidazol-1-yl)phenyl]propanamide
CID 46438307
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(3-chloro-2-fluorophenyl)propanamide
CID 46597208
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[cyclopropyl-(4-methylphenyl)methyl]propanamide
CID 55597019

Frequently Asked Questions

What is the IUPAC name of 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]propanamide?
The IUPAC name of 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]propanamide (CID 60524840) is 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]propanamide.
What is the SMILES notation for 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]propanamide?
The canonical SMILES for 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]propanamide is CC12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)Nc1cc(CC2CCCCC2)[nH]n1.
What is the InChIKey of 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]propanamide?
The InChIKey is POCSASIRLQYTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-25-13-11-23(32)30(25)20-10-6-5-9-19(20)24(33)29(25)14-12-22(31)26-21-16-18(27-28-21)15-17-7-3-2-4-8-17/h5-6,9-10,16-17H,2-4,7-8,11-15H2,1H3,(H2,26,27,28,31).
What are the key properties of 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]propanamide?
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]propanamide has a molecular weight of 449.56 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]propanamide is sourced from PubChem (CID 60524840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).