(2R)-N-[3-(3-aminobutyl)-3-methyl-2-oxo-1-phenylpyrido[2,3-b][1,4]oxazin-6-yl]-2-(methylamino)propanamide

C22H29N5O3 — CID 121225180

IUPAC(2R)-N-[3-(3-aminobutyl)-3-methyl-2-oxo-1-phenylpyrido[2,3-b][1,4]oxazin-6-yl]-2-(methylamino)propanamide
SMILESCN[C@H](C)C(=O)Nc1ccc2c(n1)OC(C)(CCC(C)N)C(=O)N2c1ccccc1
InChIInChI=1S/C22H29N5O3/c1-14(23)12-13-22(3)21(29)27(16-8-6-5-7-9-16)17-10-11-18(26-20(17)30-22)25-19(28)15(2)24-4/h5-11,14-15,24H,12-13,23H2,1-4H3,(H,25,26,28)/t14?,15-,22?/m1/s1
InChIKeyDOHKHCRVTLBFJC-HEOKHYPTSA-N
MW411.51 g/mol
LogP2.57
Rot. Bonds7

About (2R)-N-[3-(3-aminobutyl)-3-methyl-2-oxo-1-phenylpyrido[2,3-b][1,4]oxazin-6-yl]-2-(methylamino)propanamide

(2R)-N-[3-(3-aminobutyl)-3-methyl-2-oxo-1-phenylpyrido[2,3-b][1,4]oxazin-6-yl]-2-(methylamino)propanamide (PubChem CID 121225180) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is (2R)-N-[3-(3-aminobutyl)-3-methyl-2-oxo-1-phenylpyrido[2,3-b][1,4]oxazin-6-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2R)-N-[3-(3-aminobutyl)-3-methyl-2-oxo-1-phenylpyrido[2,3-b][1,4]oxazin-6-yl]-2-(methylamino)propanamide
PubChem CID121225180
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name(2R)-N-[3-(3-aminobutyl)-3-methyl-2-oxo-1-phenylpyrido[2,3-b][1,4]oxazin-6-yl]-2-(methylamino)propanamide
SMILESCN[C@H](C)C(=O)Nc1ccc2c(n1)OC(C)(CCC(C)N)C(=O)N2c1ccccc1
InChIInChI=1S/C22H29N5O3/c1-14(23)12-13-22(3)21(29)27(16-8-6-5-7-9-16)17-10-11-18(26-20(17)30-22)25-19(28)15(2)24-4/h5-11,14-15,24H,12-13,23H2,1-4H3,(H,25,26,28)/t14?,15-,22?/m1/s1
InChIKeyDOHKHCRVTLBFJC-HEOKHYPTSA-N
XLogP2.57
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-(3-aminobutyl)-3-methyl-2-oxo-1-phenylpyrido[2,3-b][1,4]oxazin-6-yl]-2-(methylamino)propanamide?
The IUPAC name of (2R)-N-[3-(3-aminobutyl)-3-methyl-2-oxo-1-phenylpyrido[2,3-b][1,4]oxazin-6-yl]-2-(methylamino)propanamide (CID 121225180) is (2R)-N-[3-(3-aminobutyl)-3-methyl-2-oxo-1-phenylpyrido[2,3-b][1,4]oxazin-6-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2R)-N-[3-(3-aminobutyl)-3-methyl-2-oxo-1-phenylpyrido[2,3-b][1,4]oxazin-6-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2R)-N-[3-(3-aminobutyl)-3-methyl-2-oxo-1-phenylpyrido[2,3-b][1,4]oxazin-6-yl]-2-(methylamino)propanamide is CN[C@H](C)C(=O)Nc1ccc2c(n1)OC(C)(CCC(C)N)C(=O)N2c1ccccc1.
What is the InChIKey of (2R)-N-[3-(3-aminobutyl)-3-methyl-2-oxo-1-phenylpyrido[2,3-b][1,4]oxazin-6-yl]-2-(methylamino)propanamide?
The InChIKey is DOHKHCRVTLBFJC-HEOKHYPTSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-14(23)12-13-22(3)21(29)27(16-8-6-5-7-9-16)17-10-11-18(26-20(17)30-22)25-19(28)15(2)24-4/h5-11,14-15,24H,12-13,23H2,1-4H3,(H,25,26,28)/t14?,15-,22?/m1/s1.
What are the key properties of (2R)-N-[3-(3-aminobutyl)-3-methyl-2-oxo-1-phenylpyrido[2,3-b][1,4]oxazin-6-yl]-2-(methylamino)propanamide?
(2R)-N-[3-(3-aminobutyl)-3-methyl-2-oxo-1-phenylpyrido[2,3-b][1,4]oxazin-6-yl]-2-(methylamino)propanamide has a molecular weight of 411.51 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-(3-aminobutyl)-3-methyl-2-oxo-1-phenylpyrido[2,3-b][1,4]oxazin-6-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 121225180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).