2-[(3aS,4S,7R,7aR)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]acetic acid

C19H19N3O6 — CID 101135965

IUPAC2-[(3aS,4S,7R,7aR)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]acetic acid
SMILESCc1cccc(NC(=O)CC[C@]23C=C[C@H](O2)[C@H]2C(=O)N(CC(=O)O)C(=O)[C@H]23)n1
InChIInChI=1S/C19H19N3O6/c1-10-3-2-4-12(20-10)21-13(23)6-8-19-7-5-11(28-19)15-16(19)18(27)22(17(15)26)9-14(24)25/h2-5,7,11,15-16H,6,8-9H2,1H3,(H,24,25)(H,20,21,23)/t11-,15+,16-,19-/m0/s1
InChIKeyXSMAHRSQONMRSA-DPBKNMKXSA-N
MW385.38 g/mol
LogP0.50
Rot. Bonds6

About 2-[(3aS,4S,7R,7aR)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]acetic acid

2-[(3aS,4S,7R,7aR)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]acetic acid (PubChem CID 101135965) has the molecular formula C19H19N3O6 and a molecular weight of 385.38 g/mol. Its IUPAC name is 2-[(3aS,4S,7R,7aR)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(3aS,4S,7R,7aR)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]acetic acid
PubChem CID101135965
Molecular FormulaC19H19N3O6
Molecular Weight385.38 g/mol
Exact Mass385.13
IUPAC Name2-[(3aS,4S,7R,7aR)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]acetic acid
SMILESCc1cccc(NC(=O)CC[C@]23C=C[C@H](O2)[C@H]2C(=O)N(CC(=O)O)C(=O)[C@H]23)n1
InChIInChI=1S/C19H19N3O6/c1-10-3-2-4-12(20-10)21-13(23)6-8-19-7-5-11(28-19)15-16(19)18(27)22(17(15)26)9-14(24)25/h2-5,7,11,15-16H,6,8-9H2,1H3,(H,24,25)(H,20,21,23)/t11-,15+,16-,19-/m0/s1
InChIKeyXSMAHRSQONMRSA-DPBKNMKXSA-N
XLogP0.50
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,4S,7R,7aR)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]acetic acid?
The IUPAC name of 2-[(3aS,4S,7R,7aR)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]acetic acid (CID 101135965) is 2-[(3aS,4S,7R,7aR)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]acetic acid.
What is the SMILES notation for 2-[(3aS,4S,7R,7aR)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]acetic acid?
The canonical SMILES for 2-[(3aS,4S,7R,7aR)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]acetic acid is Cc1cccc(NC(=O)CC[C@]23C=C[C@H](O2)[C@H]2C(=O)N(CC(=O)O)C(=O)[C@H]23)n1.
What is the InChIKey of 2-[(3aS,4S,7R,7aR)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]acetic acid?
The InChIKey is XSMAHRSQONMRSA-DPBKNMKXSA-N. The full InChI is InChI=1S/C19H19N3O6/c1-10-3-2-4-12(20-10)21-13(23)6-8-19-7-5-11(28-19)15-16(19)18(27)22(17(15)26)9-14(24)25/h2-5,7,11,15-16H,6,8-9H2,1H3,(H,24,25)(H,20,21,23)/t11-,15+,16-,19-/m0/s1.
What are the key properties of 2-[(3aS,4S,7R,7aR)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]acetic acid?
2-[(3aS,4S,7R,7aR)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]acetic acid has a molecular weight of 385.38 g/mol, XLogP of 0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,4S,7R,7aR)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]acetic acid is sourced from PubChem (CID 101135965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).