4-amino-N-[1-[2-[4-[2-(dimethylamino)-2-oxoethylidene]piperidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]ethyl]-7-fluoroimidazo[1,5-a]quinoxaline-8-carboxamide

C30H33FN8O3 — CID 176898495

IUPAC4-amino-N-[1-[2-[4-[2-(dimethylamino)-2-oxoethylidene]piperidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]ethyl]-7-fluoroimidazo[1,5-a]quinoxaline-8-carboxamide
SMILESCC(NC(=O)c1cc2c(cc1F)nc(N)c1cncn12)C1COCc2nc(N3CCC(=CC(=O)N(C)C)CC3)ccc21
InChIInChI=1S/C30H33FN8O3/c1-17(34-30(41)20-11-25-23(12-22(20)31)36-29(32)26-13-33-16-39(25)26)21-14-42-15-24-19(21)4-5-27(35-24)38-8-6-18(7-9-38)10-28(40)37(2)3/h4-5,10-13,16-17,21H,6-9,14-15H2,1-3H3,(H2,32,36)(H,34,41)
InChIKeyAUZMXJHRGPZIJN-UHFFFAOYSA-N
MW572.65 g/mol
LogP3.05
Rot. Bonds5

About 4-amino-N-[1-[2-[4-[2-(dimethylamino)-2-oxoethylidene]piperidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]ethyl]-7-fluoroimidazo[1,5-a]quinoxaline-8-carboxamide

4-amino-N-[1-[2-[4-[2-(dimethylamino)-2-oxoethylidene]piperidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]ethyl]-7-fluoroimidazo[1,5-a]quinoxaline-8-carboxamide (PubChem CID 176898495) has the molecular formula C30H33FN8O3 and a molecular weight of 572.65 g/mol. Its IUPAC name is 4-amino-N-[1-[2-[4-[2-(dimethylamino)-2-oxoethylidene]piperidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]ethyl]-7-fluoroimidazo[1,5-a]quinoxaline-8-carboxamide.

Molecular Properties

Compound Name4-amino-N-[1-[2-[4-[2-(dimethylamino)-2-oxoethylidene]piperidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]ethyl]-7-fluoroimidazo[1,5-a]quinoxaline-8-carboxamide
PubChem CID176898495
Molecular FormulaC30H33FN8O3
Molecular Weight572.65 g/mol
Exact Mass572.27
IUPAC Name4-amino-N-[1-[2-[4-[2-(dimethylamino)-2-oxoethylidene]piperidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]ethyl]-7-fluoroimidazo[1,5-a]quinoxaline-8-carboxamide
SMILESCC(NC(=O)c1cc2c(cc1F)nc(N)c1cncn12)C1COCc2nc(N3CCC(=CC(=O)N(C)C)CC3)ccc21
InChIInChI=1S/C30H33FN8O3/c1-17(34-30(41)20-11-25-23(12-22(20)31)36-29(32)26-13-33-16-39(25)26)21-14-42-15-24-19(21)4-5-27(35-24)38-8-6-18(7-9-38)10-28(40)37(2)3/h4-5,10-13,16-17,21H,6-9,14-15H2,1-3H3,(H2,32,36)(H,34,41)
InChIKeyAUZMXJHRGPZIJN-UHFFFAOYSA-N
XLogP3.05
TPSA130.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.65
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-amino-N-[1-[2-[4-[2-(dimethylamino)-2-oxoethylidene]piperidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]ethyl]-7-fluoroimidazo[1,5-a]quinoxaline-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-[2-[4-[2-(dimethylamino)-2-oxoethylidene]piperidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]ethyl]-7-fluoroimidazo[1,5-a]quinoxaline-8-carboxamide?
The IUPAC name of 4-amino-N-[1-[2-[4-[2-(dimethylamino)-2-oxoethylidene]piperidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]ethyl]-7-fluoroimidazo[1,5-a]quinoxaline-8-carboxamide (CID 176898495) is 4-amino-N-[1-[2-[4-[2-(dimethylamino)-2-oxoethylidene]piperidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]ethyl]-7-fluoroimidazo[1,5-a]quinoxaline-8-carboxamide.
What is the SMILES notation for 4-amino-N-[1-[2-[4-[2-(dimethylamino)-2-oxoethylidene]piperidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]ethyl]-7-fluoroimidazo[1,5-a]quinoxaline-8-carboxamide?
The canonical SMILES for 4-amino-N-[1-[2-[4-[2-(dimethylamino)-2-oxoethylidene]piperidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]ethyl]-7-fluoroimidazo[1,5-a]quinoxaline-8-carboxamide is CC(NC(=O)c1cc2c(cc1F)nc(N)c1cncn12)C1COCc2nc(N3CCC(=CC(=O)N(C)C)CC3)ccc21.
What is the InChIKey of 4-amino-N-[1-[2-[4-[2-(dimethylamino)-2-oxoethylidene]piperidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]ethyl]-7-fluoroimidazo[1,5-a]quinoxaline-8-carboxamide?
The InChIKey is AUZMXJHRGPZIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN8O3/c1-17(34-30(41)20-11-25-23(12-22(20)31)36-29(32)26-13-33-16-39(25)26)21-14-42-15-24-19(21)4-5-27(35-24)38-8-6-18(7-9-38)10-28(40)37(2)3/h4-5,10-13,16-17,21H,6-9,14-15H2,1-3H3,(H2,32,36)(H,34,41).
What are the key properties of 4-amino-N-[1-[2-[4-[2-(dimethylamino)-2-oxoethylidene]piperidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]ethyl]-7-fluoroimidazo[1,5-a]quinoxaline-8-carboxamide?
4-amino-N-[1-[2-[4-[2-(dimethylamino)-2-oxoethylidene]piperidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]ethyl]-7-fluoroimidazo[1,5-a]quinoxaline-8-carboxamide has a molecular weight of 572.65 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-[2-[4-[2-(dimethylamino)-2-oxoethylidene]piperidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]ethyl]-7-fluoroimidazo[1,5-a]quinoxaline-8-carboxamide is sourced from PubChem (CID 176898495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).