7-amino-1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-4-prop-2-enyl-3H-quinoxalin-2-one

C26H34N6O3 — CID 89265153

IUPAC7-amino-1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-4-prop-2-enyl-3H-quinoxalin-2-one
SMILESC=CCN1CC(=O)N(CCN2CCC(NCc3cc4c(cn3)OCCO4)CC2)c2cc(N)ccc21
InChIInChI=1S/C26H34N6O3/c1-2-7-31-18-26(33)32(23-14-19(27)3-4-22(23)31)11-10-30-8-5-20(6-9-30)28-16-21-15-24-25(17-29-21)35-13-12-34-24/h2-4,14-15,17,20,28H,1,5-13,16,18,27H2
InChIKeyOMCSMGYIHAKGRJ-UHFFFAOYSA-N
MW478.60 g/mol
LogP2.03
Rot. Bonds8

About 7-amino-1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-4-prop-2-enyl-3H-quinoxalin-2-one

7-amino-1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-4-prop-2-enyl-3H-quinoxalin-2-one (PubChem CID 89265153) has the molecular formula C26H34N6O3 and a molecular weight of 478.60 g/mol. Its IUPAC name is 7-amino-1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-4-prop-2-enyl-3H-quinoxalin-2-one.

Molecular Properties

Compound Name7-amino-1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-4-prop-2-enyl-3H-quinoxalin-2-one
PubChem CID89265153
Molecular FormulaC26H34N6O3
Molecular Weight478.60 g/mol
Exact Mass478.27
IUPAC Name7-amino-1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-4-prop-2-enyl-3H-quinoxalin-2-one
SMILESC=CCN1CC(=O)N(CCN2CCC(NCc3cc4c(cn3)OCCO4)CC2)c2cc(N)ccc21
InChIInChI=1S/C26H34N6O3/c1-2-7-31-18-26(33)32(23-14-19(27)3-4-22(23)31)11-10-30-8-5-20(6-9-30)28-16-21-15-24-25(17-29-21)35-13-12-34-24/h2-4,14-15,17,20,28H,1,5-13,16,18,27H2
InChIKeyOMCSMGYIHAKGRJ-UHFFFAOYSA-N
XLogP2.03
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-4-prop-2-enyl-3H-quinoxalin-2-one?
The IUPAC name of 7-amino-1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-4-prop-2-enyl-3H-quinoxalin-2-one (CID 89265153) is 7-amino-1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-4-prop-2-enyl-3H-quinoxalin-2-one.
What is the SMILES notation for 7-amino-1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-4-prop-2-enyl-3H-quinoxalin-2-one?
The canonical SMILES for 7-amino-1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-4-prop-2-enyl-3H-quinoxalin-2-one is C=CCN1CC(=O)N(CCN2CCC(NCc3cc4c(cn3)OCCO4)CC2)c2cc(N)ccc21.
What is the InChIKey of 7-amino-1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-4-prop-2-enyl-3H-quinoxalin-2-one?
The InChIKey is OMCSMGYIHAKGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O3/c1-2-7-31-18-26(33)32(23-14-19(27)3-4-22(23)31)11-10-30-8-5-20(6-9-30)28-16-21-15-24-25(17-29-21)35-13-12-34-24/h2-4,14-15,17,20,28H,1,5-13,16,18,27H2.
What are the key properties of 7-amino-1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-4-prop-2-enyl-3H-quinoxalin-2-one?
7-amino-1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-4-prop-2-enyl-3H-quinoxalin-2-one has a molecular weight of 478.60 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-4-prop-2-enyl-3H-quinoxalin-2-one is sourced from PubChem (CID 89265153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).