3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylmethylamino)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide

C22H28N4O3 — CID 156753055

IUPAC3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylmethylamino)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@H]2CCCC[C@@H]2O)cc1NCc1cnc2c(c1)OCCN2
InChIInChI=1S/C22H28N4O3/c1-14-6-7-16(22(28)26-17-4-2-3-5-19(17)27)11-18(14)24-12-15-10-20-21(25-13-15)23-8-9-29-20/h6-7,10-11,13,17,19,24,27H,2-5,8-9,12H2,1H3,(H,23,25)(H,26,28)/t17-,19-/m0/s1
InChIKeyXYRBAJAFLBWJAR-HKUYNNGSSA-N
MW396.49 g/mol
LogP2.84
Rot. Bonds5

About 3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylmethylamino)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide

3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylmethylamino)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide (PubChem CID 156753055) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylmethylamino)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylmethylamino)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide
PubChem CID156753055
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylmethylamino)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@H]2CCCC[C@@H]2O)cc1NCc1cnc2c(c1)OCCN2
InChIInChI=1S/C22H28N4O3/c1-14-6-7-16(22(28)26-17-4-2-3-5-19(17)27)11-18(14)24-12-15-10-20-21(25-13-15)23-8-9-29-20/h6-7,10-11,13,17,19,24,27H,2-5,8-9,12H2,1H3,(H,23,25)(H,26,28)/t17-,19-/m0/s1
InChIKeyXYRBAJAFLBWJAR-HKUYNNGSSA-N
XLogP2.84
TPSA95.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2-chloropyrimidin-5-yl)methylamino]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide
CID 156753165
N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3-[[6-(propan-2-ylamino)-3-pyridinyl]methylamino]benzamide
CID 156753105
N-[(1S,2S)-2-hydroxycyclohexyl]-3-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methylamino]-4-methylbenzamide
CID 156753004
3-[[5-(2-cyclopropylethynyl)-3-pyridinyl]methylamino]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide
CID 156753096
3-hydroxy-N-(2-hydroxycyclohexyl)-4-methylbenzamide
CID 62367156
3-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide
CID 104956646
N-[(1R,2R)-2-hydroxycyclohexyl]-2-methylpyridine-4-carboxamide
CID 106753486
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-4-methylbenzoic acid
CID 17058365
N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzamide
CID 156753007
2-(dimethylamino)-N-(2-hydroxycyclohexyl)pyridine-4-carboxamide
CID 62361251
3-[(2-hydroxycyclohexyl)carbamoylamino]-4-methylbenzoic acid
CID 62360558
N-[(1R,2R)-2-hydroxycyclohexyl]pyridazine-4-carboxamide
CID 104927784

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylmethylamino)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide?
The IUPAC name of 3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylmethylamino)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide (CID 156753055) is 3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylmethylamino)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide.
What is the SMILES notation for 3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylmethylamino)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide?
The canonical SMILES for 3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylmethylamino)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide is Cc1ccc(C(=O)N[C@H]2CCCC[C@@H]2O)cc1NCc1cnc2c(c1)OCCN2.
What is the InChIKey of 3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylmethylamino)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide?
The InChIKey is XYRBAJAFLBWJAR-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-14-6-7-16(22(28)26-17-4-2-3-5-19(17)27)11-18(14)24-12-15-10-20-21(25-13-15)23-8-9-29-20/h6-7,10-11,13,17,19,24,27H,2-5,8-9,12H2,1H3,(H,23,25)(H,26,28)/t17-,19-/m0/s1.
What are the key properties of 3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylmethylamino)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide?
3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylmethylamino)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide has a molecular weight of 396.49 g/mol, XLogP of 2.84, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylmethylamino)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide is sourced from PubChem (CID 156753055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).