N-[4-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]phenyl]-4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-2-oxo-1H-pyridine-3-carboxamide

C28H34N6O4 — CID 171622427

IUPACN-[4-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]phenyl]-4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-2-oxo-1H-pyridine-3-carboxamide
SMILESCc1c(Nc2cc[nH]c(=O)c2C(=O)Nc2ccc(N3CCCC(C(C)(C)O)C3)cc2)cnc2c1NCCO2
InChIInChI=1S/C28H34N6O4/c1-17-22(15-31-27-24(17)29-12-14-38-27)33-21-10-11-30-25(35)23(21)26(36)32-19-6-8-20(9-7-19)34-13-4-5-18(16-34)28(2,3)37/h6-11,15,18,29,37H,4-5,12-14,16H2,1-3H3,(H,32,36)(H2,30,33,35)
InChIKeyDGRPWMZLLSUTAM-UHFFFAOYSA-N
MW518.62 g/mol
LogP3.87
Rot. Bonds6

About N-[4-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]phenyl]-4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-2-oxo-1H-pyridine-3-carboxamide

N-[4-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]phenyl]-4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-2-oxo-1H-pyridine-3-carboxamide (PubChem CID 171622427) has the molecular formula C28H34N6O4 and a molecular weight of 518.62 g/mol. Its IUPAC name is N-[4-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]phenyl]-4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-2-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]phenyl]-4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-2-oxo-1H-pyridine-3-carboxamide
PubChem CID171622427
Molecular FormulaC28H34N6O4
Molecular Weight518.62 g/mol
Exact Mass518.26
IUPAC NameN-[4-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]phenyl]-4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-2-oxo-1H-pyridine-3-carboxamide
SMILESCc1c(Nc2cc[nH]c(=O)c2C(=O)Nc2ccc(N3CCCC(C(C)(C)O)C3)cc2)cnc2c1NCCO2
InChIInChI=1S/C28H34N6O4/c1-17-22(15-31-27-24(17)29-12-14-38-27)33-21-10-11-30-25(35)23(21)26(36)32-19-6-8-20(9-7-19)34-13-4-5-18(16-34)28(2,3)37/h6-11,15,18,29,37H,4-5,12-14,16H2,1-3H3,(H,32,36)(H2,30,33,35)
InChIKeyDGRPWMZLLSUTAM-UHFFFAOYSA-N
XLogP3.87
TPSA131.61 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 53.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]phenyl]-4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-2-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of N-[4-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]phenyl]-4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-2-oxo-1H-pyridine-3-carboxamide (CID 171622427) is N-[4-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]phenyl]-4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-2-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]phenyl]-4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-2-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[4-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]phenyl]-4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-2-oxo-1H-pyridine-3-carboxamide is Cc1c(Nc2cc[nH]c(=O)c2C(=O)Nc2ccc(N3CCCC(C(C)(C)O)C3)cc2)cnc2c1NCCO2.
What is the InChIKey of N-[4-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]phenyl]-4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-2-oxo-1H-pyridine-3-carboxamide?
The InChIKey is DGRPWMZLLSUTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O4/c1-17-22(15-31-27-24(17)29-12-14-38-27)33-21-10-11-30-25(35)23(21)26(36)32-19-6-8-20(9-7-19)34-13-4-5-18(16-34)28(2,3)37/h6-11,15,18,29,37H,4-5,12-14,16H2,1-3H3,(H,32,36)(H2,30,33,35).
What are the key properties of N-[4-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]phenyl]-4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-2-oxo-1H-pyridine-3-carboxamide?
N-[4-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]phenyl]-4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-2-oxo-1H-pyridine-3-carboxamide has a molecular weight of 518.62 g/mol, XLogP of 3.87, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]phenyl]-4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-2-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 171622427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).