2-(1,4-dioxa-8-azaspiro[4.5]decan-3-ylamino)-6-[6-methoxy-5-(pyridin-3-ylsulfonylamino)-3-pyridinyl]quinoline-3-carboxylic acid

C28H28N6O7S — CID 123675300

IUPAC2-(1,4-dioxa-8-azaspiro[4.5]decan-3-ylamino)-6-[6-methoxy-5-(pyridin-3-ylsulfonylamino)-3-pyridinyl]quinoline-3-carboxylic acid
SMILESCOc1ncc(-c2ccc3nc(NC4COC5(CCNCC5)O4)c(C(=O)O)cc3c2)cc1NS(=O)(=O)c1cccnc1
InChIInChI=1S/C28H28N6O7S/c1-39-26-23(34-42(37,38)20-3-2-8-30-15-20)13-19(14-31-26)17-4-5-22-18(11-17)12-21(27(35)36)25(32-22)33-24-16-40-28(41-24)6-9-29-10-7-28/h2-5,8,11-15,24,29,34H,6-7,9-10,16H2,1H3,(H,32,33)(H,35,36)
InChIKeyPAGZMUNHJDBCDV-UHFFFAOYSA-N
MW592.63 g/mol
LogP3.06
Rot. Bonds8

About 2-(1,4-dioxa-8-azaspiro[4.5]decan-3-ylamino)-6-[6-methoxy-5-(pyridin-3-ylsulfonylamino)-3-pyridinyl]quinoline-3-carboxylic acid

2-(1,4-dioxa-8-azaspiro[4.5]decan-3-ylamino)-6-[6-methoxy-5-(pyridin-3-ylsulfonylamino)-3-pyridinyl]quinoline-3-carboxylic acid (PubChem CID 123675300) has the molecular formula C28H28N6O7S and a molecular weight of 592.63 g/mol. Its IUPAC name is 2-(1,4-dioxa-8-azaspiro[4.5]decan-3-ylamino)-6-[6-methoxy-5-(pyridin-3-ylsulfonylamino)-3-pyridinyl]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(1,4-dioxa-8-azaspiro[4.5]decan-3-ylamino)-6-[6-methoxy-5-(pyridin-3-ylsulfonylamino)-3-pyridinyl]quinoline-3-carboxylic acid
PubChem CID123675300
Molecular FormulaC28H28N6O7S
Molecular Weight592.63 g/mol
Exact Mass592.17
IUPAC Name2-(1,4-dioxa-8-azaspiro[4.5]decan-3-ylamino)-6-[6-methoxy-5-(pyridin-3-ylsulfonylamino)-3-pyridinyl]quinoline-3-carboxylic acid
SMILESCOc1ncc(-c2ccc3nc(NC4COC5(CCNCC5)O4)c(C(=O)O)cc3c2)cc1NS(=O)(=O)c1cccnc1
InChIInChI=1S/C28H28N6O7S/c1-39-26-23(34-42(37,38)20-3-2-8-30-15-20)13-19(14-31-26)17-4-5-22-18(11-17)12-21(27(35)36)25(32-22)33-24-16-40-28(41-24)6-9-29-10-7-28/h2-5,8,11-15,24,29,34H,6-7,9-10,16H2,1H3,(H,32,33)(H,35,36)
InChIKeyPAGZMUNHJDBCDV-UHFFFAOYSA-N
XLogP3.06
TPSA173.89 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.63
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxa-8-azaspiro[4.5]decan-3-ylamino)-6-[6-methoxy-5-(pyridin-3-ylsulfonylamino)-3-pyridinyl]quinoline-3-carboxylic acid?
The IUPAC name of 2-(1,4-dioxa-8-azaspiro[4.5]decan-3-ylamino)-6-[6-methoxy-5-(pyridin-3-ylsulfonylamino)-3-pyridinyl]quinoline-3-carboxylic acid (CID 123675300) is 2-(1,4-dioxa-8-azaspiro[4.5]decan-3-ylamino)-6-[6-methoxy-5-(pyridin-3-ylsulfonylamino)-3-pyridinyl]quinoline-3-carboxylic acid.
What is the SMILES notation for 2-(1,4-dioxa-8-azaspiro[4.5]decan-3-ylamino)-6-[6-methoxy-5-(pyridin-3-ylsulfonylamino)-3-pyridinyl]quinoline-3-carboxylic acid?
The canonical SMILES for 2-(1,4-dioxa-8-azaspiro[4.5]decan-3-ylamino)-6-[6-methoxy-5-(pyridin-3-ylsulfonylamino)-3-pyridinyl]quinoline-3-carboxylic acid is COc1ncc(-c2ccc3nc(NC4COC5(CCNCC5)O4)c(C(=O)O)cc3c2)cc1NS(=O)(=O)c1cccnc1.
What is the InChIKey of 2-(1,4-dioxa-8-azaspiro[4.5]decan-3-ylamino)-6-[6-methoxy-5-(pyridin-3-ylsulfonylamino)-3-pyridinyl]quinoline-3-carboxylic acid?
The InChIKey is PAGZMUNHJDBCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O7S/c1-39-26-23(34-42(37,38)20-3-2-8-30-15-20)13-19(14-31-26)17-4-5-22-18(11-17)12-21(27(35)36)25(32-22)33-24-16-40-28(41-24)6-9-29-10-7-28/h2-5,8,11-15,24,29,34H,6-7,9-10,16H2,1H3,(H,32,33)(H,35,36).
What are the key properties of 2-(1,4-dioxa-8-azaspiro[4.5]decan-3-ylamino)-6-[6-methoxy-5-(pyridin-3-ylsulfonylamino)-3-pyridinyl]quinoline-3-carboxylic acid?
2-(1,4-dioxa-8-azaspiro[4.5]decan-3-ylamino)-6-[6-methoxy-5-(pyridin-3-ylsulfonylamino)-3-pyridinyl]quinoline-3-carboxylic acid has a molecular weight of 592.63 g/mol, XLogP of 3.06, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxa-8-azaspiro[4.5]decan-3-ylamino)-6-[6-methoxy-5-(pyridin-3-ylsulfonylamino)-3-pyridinyl]quinoline-3-carboxylic acid is sourced from PubChem (CID 123675300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).