2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-[1-[2-[3-oxo-6-(1,2,4-triazol-1-yl)pyrido[2,3-b]pyrazin-4-yl]ethyl]piperidin-4-yl]carbamic acid

C25H27N9O5 — CID 68927317

IUPAC2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-[1-[2-[3-oxo-6-(1,2,4-triazol-1-yl)pyrido[2,3-b]pyrazin-4-yl]ethyl]piperidin-4-yl]carbamic acid
SMILESO=C(O)N(Cc1cc2c(cn1)OCCO2)C1CCN(CCn2c(=O)cnc3ccc(-n4cncn4)nc32)CC1
InChIInChI=1S/C25H27N9O5/c35-23-13-28-19-1-2-22(34-16-26-15-29-34)30-24(19)32(23)8-7-31-5-3-18(4-6-31)33(25(36)37)14-17-11-20-21(12-27-17)39-10-9-38-20/h1-2,11-13,15-16,18H,3-10,14H2,(H,36,37)
InChIKeyWENLEMKMXKPWLV-UHFFFAOYSA-N
MW533.55 g/mol
LogP1.18
Rot. Bonds7

About 2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-[1-[2-[3-oxo-6-(1,2,4-triazol-1-yl)pyrido[2,3-b]pyrazin-4-yl]ethyl]piperidin-4-yl]carbamic acid

2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-[1-[2-[3-oxo-6-(1,2,4-triazol-1-yl)pyrido[2,3-b]pyrazin-4-yl]ethyl]piperidin-4-yl]carbamic acid (PubChem CID 68927317) has the molecular formula C25H27N9O5 and a molecular weight of 533.55 g/mol. Its IUPAC name is 2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-[1-[2-[3-oxo-6-(1,2,4-triazol-1-yl)pyrido[2,3-b]pyrazin-4-yl]ethyl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-[1-[2-[3-oxo-6-(1,2,4-triazol-1-yl)pyrido[2,3-b]pyrazin-4-yl]ethyl]piperidin-4-yl]carbamic acid
PubChem CID68927317
Molecular FormulaC25H27N9O5
Molecular Weight533.55 g/mol
Exact Mass533.21
IUPAC Name2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-[1-[2-[3-oxo-6-(1,2,4-triazol-1-yl)pyrido[2,3-b]pyrazin-4-yl]ethyl]piperidin-4-yl]carbamic acid
SMILESO=C(O)N(Cc1cc2c(cn1)OCCO2)C1CCN(CCn2c(=O)cnc3ccc(-n4cncn4)nc32)CC1
InChIInChI=1S/C25H27N9O5/c35-23-13-28-19-1-2-22(34-16-26-15-29-34)30-24(19)32(23)8-7-31-5-3-18(4-6-31)33(25(36)37)14-17-11-20-21(12-27-17)39-10-9-38-20/h1-2,11-13,15-16,18H,3-10,14H2,(H,36,37)
InChIKeyWENLEMKMXKPWLV-UHFFFAOYSA-N
XLogP1.18
TPSA153.62 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.55
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-[1-[2-[3-oxo-6-(1,2,4-triazol-1-yl)pyrido[2,3-b]pyrazin-4-yl]ethyl]piperidin-4-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-[1-[2-[3-oxo-6-(1,2,4-triazol-1-yl)pyrido[2,3-b]pyrazin-4-yl]ethyl]piperidin-4-yl]carbamic acid?
The IUPAC name of 2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-[1-[2-[3-oxo-6-(1,2,4-triazol-1-yl)pyrido[2,3-b]pyrazin-4-yl]ethyl]piperidin-4-yl]carbamic acid (CID 68927317) is 2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-[1-[2-[3-oxo-6-(1,2,4-triazol-1-yl)pyrido[2,3-b]pyrazin-4-yl]ethyl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for 2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-[1-[2-[3-oxo-6-(1,2,4-triazol-1-yl)pyrido[2,3-b]pyrazin-4-yl]ethyl]piperidin-4-yl]carbamic acid?
The canonical SMILES for 2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-[1-[2-[3-oxo-6-(1,2,4-triazol-1-yl)pyrido[2,3-b]pyrazin-4-yl]ethyl]piperidin-4-yl]carbamic acid is O=C(O)N(Cc1cc2c(cn1)OCCO2)C1CCN(CCn2c(=O)cnc3ccc(-n4cncn4)nc32)CC1.
What is the InChIKey of 2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-[1-[2-[3-oxo-6-(1,2,4-triazol-1-yl)pyrido[2,3-b]pyrazin-4-yl]ethyl]piperidin-4-yl]carbamic acid?
The InChIKey is WENLEMKMXKPWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N9O5/c35-23-13-28-19-1-2-22(34-16-26-15-29-34)30-24(19)32(23)8-7-31-5-3-18(4-6-31)33(25(36)37)14-17-11-20-21(12-27-17)39-10-9-38-20/h1-2,11-13,15-16,18H,3-10,14H2,(H,36,37).
What are the key properties of 2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-[1-[2-[3-oxo-6-(1,2,4-triazol-1-yl)pyrido[2,3-b]pyrazin-4-yl]ethyl]piperidin-4-yl]carbamic acid?
2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-[1-[2-[3-oxo-6-(1,2,4-triazol-1-yl)pyrido[2,3-b]pyrazin-4-yl]ethyl]piperidin-4-yl]carbamic acid has a molecular weight of 533.55 g/mol, XLogP of 1.18, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-[1-[2-[3-oxo-6-(1,2,4-triazol-1-yl)pyrido[2,3-b]pyrazin-4-yl]ethyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 68927317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).