lithium 4-[5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]pyrrolo[2,3-b]pyridin-1-id-3-yl]-1-[(3,4-dichlorophenyl)methyl]pyridin-2-one

C25H21Cl2LiN4O2 — CID 145311801

IUPAClithium 4-[5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]pyrrolo[2,3-b]pyridin-1-id-3-yl]-1-[(3,4-dichlorophenyl)methyl]pyridin-2-one
SMILESO=c1cc(-c2c[n-]c3ncc(N4C[C@H]5COC[C@H]5C4)cc23)ccn1Cc1ccc(Cl)c(Cl)c1.[Li+]
InChIInChI=1S/C25H22Cl2N4O2.Li/c26-22-2-1-15(5-23(22)27)10-30-4-3-16(6-24(30)32)21-9-29-25-20(21)7-19(8-28-25)31-11-17-13-33-14-18(17)12-31;/h1-9,17-18H,10-14H2,(H,28,29,32);/q;+1/p-1/t17-,18+;
InChIKeyPPYRUWWAJGJISK-GNXQHMNLSA-M
MW487.32 g/mol
LogP1.46
Rot. Bonds4

About lithium 4-[5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]pyrrolo[2,3-b]pyridin-1-id-3-yl]-1-[(3,4-dichlorophenyl)methyl]pyridin-2-one

lithium 4-[5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]pyrrolo[2,3-b]pyridin-1-id-3-yl]-1-[(3,4-dichlorophenyl)methyl]pyridin-2-one (PubChem CID 145311801) has the molecular formula C25H21Cl2LiN4O2 and a molecular weight of 487.32 g/mol. Its IUPAC name is lithium 4-[5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]pyrrolo[2,3-b]pyridin-1-id-3-yl]-1-[(3,4-dichlorophenyl)methyl]pyridin-2-one.

Molecular Properties

Compound Namelithium 4-[5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]pyrrolo[2,3-b]pyridin-1-id-3-yl]-1-[(3,4-dichlorophenyl)methyl]pyridin-2-one
PubChem CID145311801
Molecular FormulaC25H21Cl2LiN4O2
Molecular Weight487.32 g/mol
Exact Mass486.12
IUPAC Namelithium 4-[5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]pyrrolo[2,3-b]pyridin-1-id-3-yl]-1-[(3,4-dichlorophenyl)methyl]pyridin-2-one
SMILESO=c1cc(-c2c[n-]c3ncc(N4C[C@H]5COC[C@H]5C4)cc23)ccn1Cc1ccc(Cl)c(Cl)c1.[Li+]
InChIInChI=1S/C25H22Cl2N4O2.Li/c26-22-2-1-15(5-23(22)27)10-30-4-3-16(6-24(30)32)21-9-29-25-20(21)7-19(8-28-25)31-11-17-13-33-14-18(17)12-31;/h1-9,17-18H,10-14H2,(H,28,29,32);/q;+1/p-1/t17-,18+;
InChIKeyPPYRUWWAJGJISK-GNXQHMNLSA-M
XLogP1.46
TPSA61.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.32
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze lithium 4-[5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]pyrrolo[2,3-b]pyridin-1-id-3-yl]-1-[(3,4-dichlorophenyl)methyl]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium 4-[5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]pyrrolo[2,3-b]pyridin-1-id-3-yl]-1-[(3,4-dichlorophenyl)methyl]pyridin-2-one?
The IUPAC name of lithium 4-[5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]pyrrolo[2,3-b]pyridin-1-id-3-yl]-1-[(3,4-dichlorophenyl)methyl]pyridin-2-one (CID 145311801) is lithium 4-[5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]pyrrolo[2,3-b]pyridin-1-id-3-yl]-1-[(3,4-dichlorophenyl)methyl]pyridin-2-one.
What is the SMILES notation for lithium 4-[5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]pyrrolo[2,3-b]pyridin-1-id-3-yl]-1-[(3,4-dichlorophenyl)methyl]pyridin-2-one?
The canonical SMILES for lithium 4-[5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]pyrrolo[2,3-b]pyridin-1-id-3-yl]-1-[(3,4-dichlorophenyl)methyl]pyridin-2-one is O=c1cc(-c2c[n-]c3ncc(N4C[C@H]5COC[C@H]5C4)cc23)ccn1Cc1ccc(Cl)c(Cl)c1.[Li+].
What is the InChIKey of lithium 4-[5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]pyrrolo[2,3-b]pyridin-1-id-3-yl]-1-[(3,4-dichlorophenyl)methyl]pyridin-2-one?
The InChIKey is PPYRUWWAJGJISK-GNXQHMNLSA-M. The full InChI is InChI=1S/C25H22Cl2N4O2.Li/c26-22-2-1-15(5-23(22)27)10-30-4-3-16(6-24(30)32)21-9-29-25-20(21)7-19(8-28-25)31-11-17-13-33-14-18(17)12-31;/h1-9,17-18H,10-14H2,(H,28,29,32);/q;+1/p-1/t17-,18+;.
What are the key properties of lithium 4-[5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]pyrrolo[2,3-b]pyridin-1-id-3-yl]-1-[(3,4-dichlorophenyl)methyl]pyridin-2-one?
lithium 4-[5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]pyrrolo[2,3-b]pyridin-1-id-3-yl]-1-[(3,4-dichlorophenyl)methyl]pyridin-2-one has a molecular weight of 487.32 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 4-[5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]pyrrolo[2,3-b]pyridin-1-id-3-yl]-1-[(3,4-dichlorophenyl)methyl]pyridin-2-one is sourced from PubChem (CID 145311801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).