2-methyl-1-[2-methylimino-4-[6-(4-methylpiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-1-pyridinyl]propan-1-one

C23H31N5O3 — CID 166887249

IUPAC2-methyl-1-[2-methylimino-4-[6-(4-methylpiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-1-pyridinyl]propan-1-one
SMILESC/N=c1\cc(N2CCOc3cc(C(=O)N4CCC(C)CC4)[nH]c32)ccn1C(=O)C(C)C
InChIInChI=1S/C23H31N5O3/c1-15(2)22(29)28-10-7-17(13-20(28)24-4)27-11-12-31-19-14-18(25-21(19)27)23(30)26-8-5-16(3)6-9-26/h7,10,13-16,25H,5-6,8-9,11-12H2,1-4H3/b24-20+
InChIKeyZNSHESYPCGNVSR-HIXSDJFHSA-N
MW425.53 g/mol
LogP3.05
Rot. Bonds3

About 2-methyl-1-[2-methylimino-4-[6-(4-methylpiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-1-pyridinyl]propan-1-one

2-methyl-1-[2-methylimino-4-[6-(4-methylpiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-1-pyridinyl]propan-1-one (PubChem CID 166887249) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-methyl-1-[2-methylimino-4-[6-(4-methylpiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-1-pyridinyl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[2-methylimino-4-[6-(4-methylpiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-1-pyridinyl]propan-1-one
PubChem CID166887249
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name2-methyl-1-[2-methylimino-4-[6-(4-methylpiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-1-pyridinyl]propan-1-one
SMILESC/N=c1\cc(N2CCOc3cc(C(=O)N4CCC(C)CC4)[nH]c32)ccn1C(=O)C(C)C
InChIInChI=1S/C23H31N5O3/c1-15(2)22(29)28-10-7-17(13-20(28)24-4)27-11-12-31-19-14-18(25-21(19)27)23(30)26-8-5-16(3)6-9-26/h7,10,13-16,25H,5-6,8-9,11-12H2,1-4H3/b24-20+
InChIKeyZNSHESYPCGNVSR-HIXSDJFHSA-N
XLogP3.05
TPSA82.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-methylimino-4-[6-(4-methylpiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-1-pyridinyl]propan-1-one?
The IUPAC name of 2-methyl-1-[2-methylimino-4-[6-(4-methylpiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-1-pyridinyl]propan-1-one (CID 166887249) is 2-methyl-1-[2-methylimino-4-[6-(4-methylpiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-1-pyridinyl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[2-methylimino-4-[6-(4-methylpiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-1-pyridinyl]propan-1-one?
The canonical SMILES for 2-methyl-1-[2-methylimino-4-[6-(4-methylpiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-1-pyridinyl]propan-1-one is C/N=c1\cc(N2CCOc3cc(C(=O)N4CCC(C)CC4)[nH]c32)ccn1C(=O)C(C)C.
What is the InChIKey of 2-methyl-1-[2-methylimino-4-[6-(4-methylpiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-1-pyridinyl]propan-1-one?
The InChIKey is ZNSHESYPCGNVSR-HIXSDJFHSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-15(2)22(29)28-10-7-17(13-20(28)24-4)27-11-12-31-19-14-18(25-21(19)27)23(30)26-8-5-16(3)6-9-26/h7,10,13-16,25H,5-6,8-9,11-12H2,1-4H3/b24-20+.
What are the key properties of 2-methyl-1-[2-methylimino-4-[6-(4-methylpiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-1-pyridinyl]propan-1-one?
2-methyl-1-[2-methylimino-4-[6-(4-methylpiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-1-pyridinyl]propan-1-one has a molecular weight of 425.53 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-methylimino-4-[6-(4-methylpiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-1-pyridinyl]propan-1-one is sourced from PubChem (CID 166887249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).