3-[3-(carbamoylamino)propyl]-5-(3-chloro-4-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C26H27ClN4O7 — CID 3714218

IUPAC3-[3-(carbamoylamino)propyl]-5-(3-chloro-4-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCc1ccc(N2C(=O)C3C(c4ccc5c(c4)OCCO5)NC(CCCNC(N)=O)(C(=O)O)C3C2=O)cc1Cl
InChIInChI=1S/C26H27ClN4O7/c1-13-3-5-15(12-16(13)27)31-22(32)19-20(23(31)33)26(24(34)35,7-2-8-29-25(28)36)30-21(19)14-4-6-17-18(11-14)38-10-9-37-17/h3-6,11-12,19-21,30H,2,7-10H2,1H3,(H,34,35)(H3,28,29,36)
InChIKeyXPKOQVVGEONKPK-UHFFFAOYSA-N
MW542.98 g/mol
LogP2.14
Rot. Bonds7

About 3-[3-(carbamoylamino)propyl]-5-(3-chloro-4-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

3-[3-(carbamoylamino)propyl]-5-(3-chloro-4-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3714218) has the molecular formula C26H27ClN4O7 and a molecular weight of 542.98 g/mol. Its IUPAC name is 3-[3-(carbamoylamino)propyl]-5-(3-chloro-4-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name3-[3-(carbamoylamino)propyl]-5-(3-chloro-4-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3714218
Molecular FormulaC26H27ClN4O7
Molecular Weight542.98 g/mol
Exact Mass542.16
IUPAC Name3-[3-(carbamoylamino)propyl]-5-(3-chloro-4-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCc1ccc(N2C(=O)C3C(c4ccc5c(c4)OCCO5)NC(CCCNC(N)=O)(C(=O)O)C3C2=O)cc1Cl
InChIInChI=1S/C26H27ClN4O7/c1-13-3-5-15(12-16(13)27)31-22(32)19-20(23(31)33)26(24(34)35,7-2-8-29-25(28)36)30-21(19)14-4-6-17-18(11-14)38-10-9-37-17/h3-6,11-12,19-21,30H,2,7-10H2,1H3,(H,34,35)(H3,28,29,36)
InChIKeyXPKOQVVGEONKPK-UHFFFAOYSA-N
XLogP2.14
TPSA160.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.98
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(carbamoylamino)propyl]-5-(3-chloro-4-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 3-[3-(carbamoylamino)propyl]-5-(3-chloro-4-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3714218) is 3-[3-(carbamoylamino)propyl]-5-(3-chloro-4-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 3-[3-(carbamoylamino)propyl]-5-(3-chloro-4-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 3-[3-(carbamoylamino)propyl]-5-(3-chloro-4-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is Cc1ccc(N2C(=O)C3C(c4ccc5c(c4)OCCO5)NC(CCCNC(N)=O)(C(=O)O)C3C2=O)cc1Cl.
What is the InChIKey of 3-[3-(carbamoylamino)propyl]-5-(3-chloro-4-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is XPKOQVVGEONKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O7/c1-13-3-5-15(12-16(13)27)31-22(32)19-20(23(31)33)26(24(34)35,7-2-8-29-25(28)36)30-21(19)14-4-6-17-18(11-14)38-10-9-37-17/h3-6,11-12,19-21,30H,2,7-10H2,1H3,(H,34,35)(H3,28,29,36).
What are the key properties of 3-[3-(carbamoylamino)propyl]-5-(3-chloro-4-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
3-[3-(carbamoylamino)propyl]-5-(3-chloro-4-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 542.98 g/mol, XLogP of 2.14, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(carbamoylamino)propyl]-5-(3-chloro-4-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3714218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).