[1-[2-[7-cyano-4-(3-hydroxypropyl)-2-oxo-3H-quinoxalin-1-yl]ethyl]piperidin-4-yl]-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)carbamic acid

C28H34N6O6 — CID 69188082

IUPAC[1-[2-[7-cyano-4-(3-hydroxypropyl)-2-oxo-3H-quinoxalin-1-yl]ethyl]piperidin-4-yl]-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)carbamic acid
SMILESN#Cc1ccc2c(c1)N(CCN1CCC(N(Cc3cc4c(cn3)OCCO4)C(=O)O)CC1)C(=O)CN2CCCO
InChIInChI=1S/C28H34N6O6/c29-16-20-2-3-23-24(14-20)33(27(36)19-32(23)6-1-11-35)10-9-31-7-4-22(5-8-31)34(28(37)38)18-21-15-25-26(17-30-21)40-13-12-39-25/h2-3,14-15,17,22,35H,1,4-13,18-19H2,(H,37,38)
InChIKeyDDFASGPFQHVPOC-UHFFFAOYSA-N
MW550.62 g/mol
LogP1.90
Rot. Bonds9

About [1-[2-[7-cyano-4-(3-hydroxypropyl)-2-oxo-3H-quinoxalin-1-yl]ethyl]piperidin-4-yl]-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)carbamic acid

[1-[2-[7-cyano-4-(3-hydroxypropyl)-2-oxo-3H-quinoxalin-1-yl]ethyl]piperidin-4-yl]-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)carbamic acid (PubChem CID 69188082) has the molecular formula C28H34N6O6 and a molecular weight of 550.62 g/mol. Its IUPAC name is [1-[2-[7-cyano-4-(3-hydroxypropyl)-2-oxo-3H-quinoxalin-1-yl]ethyl]piperidin-4-yl]-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)carbamic acid.

Molecular Properties

Compound Name[1-[2-[7-cyano-4-(3-hydroxypropyl)-2-oxo-3H-quinoxalin-1-yl]ethyl]piperidin-4-yl]-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)carbamic acid
PubChem CID69188082
Molecular FormulaC28H34N6O6
Molecular Weight550.62 g/mol
Exact Mass550.25
IUPAC Name[1-[2-[7-cyano-4-(3-hydroxypropyl)-2-oxo-3H-quinoxalin-1-yl]ethyl]piperidin-4-yl]-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)carbamic acid
SMILESN#Cc1ccc2c(c1)N(CCN1CCC(N(Cc3cc4c(cn3)OCCO4)C(=O)O)CC1)C(=O)CN2CCCO
InChIInChI=1S/C28H34N6O6/c29-16-20-2-3-23-24(14-20)33(27(36)19-32(23)6-1-11-35)10-9-31-7-4-22(5-8-31)34(28(37)38)18-21-15-25-26(17-30-21)40-13-12-39-25/h2-3,14-15,17,22,35H,1,4-13,18-19H2,(H,37,38)
InChIKeyDDFASGPFQHVPOC-UHFFFAOYSA-N
XLogP1.90
TPSA142.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.62
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [1-[2-[7-cyano-4-(3-hydroxypropyl)-2-oxo-3H-quinoxalin-1-yl]ethyl]piperidin-4-yl]-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[7-cyano-4-(3-hydroxypropyl)-2-oxo-3H-quinoxalin-1-yl]ethyl]piperidin-4-yl]-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)carbamic acid?
The IUPAC name of [1-[2-[7-cyano-4-(3-hydroxypropyl)-2-oxo-3H-quinoxalin-1-yl]ethyl]piperidin-4-yl]-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)carbamic acid (CID 69188082) is [1-[2-[7-cyano-4-(3-hydroxypropyl)-2-oxo-3H-quinoxalin-1-yl]ethyl]piperidin-4-yl]-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)carbamic acid.
What is the SMILES notation for [1-[2-[7-cyano-4-(3-hydroxypropyl)-2-oxo-3H-quinoxalin-1-yl]ethyl]piperidin-4-yl]-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)carbamic acid?
The canonical SMILES for [1-[2-[7-cyano-4-(3-hydroxypropyl)-2-oxo-3H-quinoxalin-1-yl]ethyl]piperidin-4-yl]-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)carbamic acid is N#Cc1ccc2c(c1)N(CCN1CCC(N(Cc3cc4c(cn3)OCCO4)C(=O)O)CC1)C(=O)CN2CCCO.
What is the InChIKey of [1-[2-[7-cyano-4-(3-hydroxypropyl)-2-oxo-3H-quinoxalin-1-yl]ethyl]piperidin-4-yl]-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)carbamic acid?
The InChIKey is DDFASGPFQHVPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O6/c29-16-20-2-3-23-24(14-20)33(27(36)19-32(23)6-1-11-35)10-9-31-7-4-22(5-8-31)34(28(37)38)18-21-15-25-26(17-30-21)40-13-12-39-25/h2-3,14-15,17,22,35H,1,4-13,18-19H2,(H,37,38).
What are the key properties of [1-[2-[7-cyano-4-(3-hydroxypropyl)-2-oxo-3H-quinoxalin-1-yl]ethyl]piperidin-4-yl]-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)carbamic acid?
[1-[2-[7-cyano-4-(3-hydroxypropyl)-2-oxo-3H-quinoxalin-1-yl]ethyl]piperidin-4-yl]-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)carbamic acid has a molecular weight of 550.62 g/mol, XLogP of 1.90, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[7-cyano-4-(3-hydroxypropyl)-2-oxo-3H-quinoxalin-1-yl]ethyl]piperidin-4-yl]-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)carbamic acid is sourced from PubChem (CID 69188082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).