[4-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidin-3-yl]oxy formate

C26H25ClN4O5S — CID 164871498

IUPAC[4-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidin-3-yl]oxy formate
SMILESO=COOC1CNCC1N1CCCc2cc(Cl)cc(-c3ccnc4cc(CN5C(=O)CCC5=O)sc34)c21
InChIInChI=1S/C26H25ClN4O5S/c27-16-8-15-2-1-7-30(21-11-28-12-22(21)36-35-14-32)25(15)19(9-16)18-5-6-29-20-10-17(37-26(18)20)13-31-23(33)3-4-24(31)34/h5-6,8-10,14,21-22,28H,1-4,7,11-13H2
InChIKeyTXELWUHNXVLCEM-UHFFFAOYSA-N
MW541.03 g/mol
LogP3.46
Rot. Bonds7

About [4-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidin-3-yl]oxy formate

[4-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidin-3-yl]oxy formate (PubChem CID 164871498) has the molecular formula C26H25ClN4O5S and a molecular weight of 541.03 g/mol. Its IUPAC name is [4-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidin-3-yl]oxy formate.

Molecular Properties

Compound Name[4-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidin-3-yl]oxy formate
PubChem CID164871498
Molecular FormulaC26H25ClN4O5S
Molecular Weight541.03 g/mol
Exact Mass540.12
IUPAC Name[4-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidin-3-yl]oxy formate
SMILESO=COOC1CNCC1N1CCCc2cc(Cl)cc(-c3ccnc4cc(CN5C(=O)CCC5=O)sc34)c21
InChIInChI=1S/C26H25ClN4O5S/c27-16-8-15-2-1-7-30(21-11-28-12-22(21)36-35-14-32)25(15)19(9-16)18-5-6-29-20-10-17(37-26(18)20)13-31-23(33)3-4-24(31)34/h5-6,8-10,14,21-22,28H,1-4,7,11-13H2
InChIKeyTXELWUHNXVLCEM-UHFFFAOYSA-N
XLogP3.46
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.03
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidin-3-yl]oxy formate?
The IUPAC name of [4-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidin-3-yl]oxy formate (CID 164871498) is [4-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidin-3-yl]oxy formate.
What is the SMILES notation for [4-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidin-3-yl]oxy formate?
The canonical SMILES for [4-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidin-3-yl]oxy formate is O=COOC1CNCC1N1CCCc2cc(Cl)cc(-c3ccnc4cc(CN5C(=O)CCC5=O)sc34)c21.
What is the InChIKey of [4-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidin-3-yl]oxy formate?
The InChIKey is TXELWUHNXVLCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O5S/c27-16-8-15-2-1-7-30(21-11-28-12-22(21)36-35-14-32)25(15)19(9-16)18-5-6-29-20-10-17(37-26(18)20)13-31-23(33)3-4-24(31)34/h5-6,8-10,14,21-22,28H,1-4,7,11-13H2.
What are the key properties of [4-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidin-3-yl]oxy formate?
[4-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidin-3-yl]oxy formate has a molecular weight of 541.03 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidin-3-yl]oxy formate is sourced from PubChem (CID 164871498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).