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

C20H21N3O6 — CID 11749918

IUPAC3-[(3aR,4S,7R,7aS)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propanoic acid
SMILESCc1cccc(NC(=O)CC[C@]23C=C[C@H](O2)[C@@H]2C(=O)N(CCC(=O)O)C(=O)[C@@H]23)n1
InChIInChI=1S/C20H21N3O6/c1-11-3-2-4-13(21-11)22-14(24)6-9-20-8-5-12(29-20)16-17(20)19(28)23(18(16)27)10-7-15(25)26/h2-5,8,12,16-17H,6-7,9-10H2,1H3,(H,25,26)(H,21,22,24)/t12-,16-,17+,20-/m0/s1
InChIKeyMSWNVTFYPUDPKD-QIYNHLNTSA-N
MW399.40 g/mol
LogP0.89
Rot. Bonds7

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

3-[(3aR,4S,7R,7aS)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propanoic acid (PubChem CID 11749918) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is 3-[(3aR,4S,7R,7aS)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3aR,4S,7R,7aS)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propanoic acid
PubChem CID11749918
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name3-[(3aR,4S,7R,7aS)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propanoic acid
SMILESCc1cccc(NC(=O)CC[C@]23C=C[C@H](O2)[C@@H]2C(=O)N(CCC(=O)O)C(=O)[C@@H]23)n1
InChIInChI=1S/C20H21N3O6/c1-11-3-2-4-13(21-11)22-14(24)6-9-20-8-5-12(29-20)16-17(20)19(28)23(18(16)27)10-7-15(25)26/h2-5,8,12,16-17H,6-7,9-10H2,1H3,(H,25,26)(H,21,22,24)/t12-,16-,17+,20-/m0/s1
InChIKeyMSWNVTFYPUDPKD-QIYNHLNTSA-N
XLogP0.89
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 50.89
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 3-[(3aR,4S,7R,7aS)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propanoic acid?
The IUPAC name of 3-[(3aR,4S,7R,7aS)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propanoic acid (CID 11749918) is 3-[(3aR,4S,7R,7aS)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propanoic acid.
What is the SMILES notation for 3-[(3aR,4S,7R,7aS)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propanoic acid?
The canonical SMILES for 3-[(3aR,4S,7R,7aS)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propanoic acid is Cc1cccc(NC(=O)CC[C@]23C=C[C@H](O2)[C@@H]2C(=O)N(CCC(=O)O)C(=O)[C@@H]23)n1.
What is the InChIKey of 3-[(3aR,4S,7R,7aS)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propanoic acid?
The InChIKey is MSWNVTFYPUDPKD-QIYNHLNTSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-11-3-2-4-13(21-11)22-14(24)6-9-20-8-5-12(29-20)16-17(20)19(28)23(18(16)27)10-7-15(25)26/h2-5,8,12,16-17H,6-7,9-10H2,1H3,(H,25,26)(H,21,22,24)/t12-,16-,17+,20-/m0/s1.
What are the key properties of 3-[(3aR,4S,7R,7aS)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propanoic acid?
3-[(3aR,4S,7R,7aS)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propanoic acid has a molecular weight of 399.40 g/mol, XLogP of 0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,4S,7R,7aS)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propanoic acid is sourced from PubChem (CID 11749918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).