hydroxylamine;2-methoxy-N-[(3-oxo-5-phenyl-1,4,6,7-tetrahydro-2,1-benzoxazol-5-yl)methyl]benzamide;methyl 5-[[(2-methoxybenzoyl)amino]methyl]-2-oxo-5-phenylcyclohexane-1-carboxylate

C45H50N4O10 — CID 159707197

IUPAChydroxylamine;2-methoxy-N-[(3-oxo-5-phenyl-1,4,6,7-tetrahydro-2,1-benzoxazol-5-yl)methyl]benzamide;methyl 5-[[(2-methoxybenzoyl)amino]methyl]-2-oxo-5-phenylcyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(CNC(=O)c2ccccc2OC)(c2ccccc2)CCC1=O.COc1ccccc1C(=O)NCC1(c2ccccc2)CCc2[nH]oc(=O)c2C1.NO
InChIInChI=1S/C23H25NO5.C22H22N2O4.H3NO/c1-28-20-11-7-6-10-17(20)21(26)24-15-23(16-8-4-3-5-9-16)13-12-19(25)18(14-23)22(27)29-2;1-27-19-10-6-5-9-16(19)20(25)23-14-22(15-7-3-2-4-8-15)12-11-18-17(13-22)21(26)28-24-18;1-2/h3-11,18H,12-15H2,1-2H3,(H,24,26);2-10,24H,11-14H2,1H3,(H,23,25);2H,1H2
InChIKeyMYJAWJBUJIQAFP-UHFFFAOYSA-N
MW806.91 g/mol
LogP5.07
Rot. Bonds11

About hydroxylamine;2-methoxy-N-[(3-oxo-5-phenyl-1,4,6,7-tetrahydro-2,1-benzoxazol-5-yl)methyl]benzamide;methyl 5-[[(2-methoxybenzoyl)amino]methyl]-2-oxo-5-phenylcyclohexane-1-carboxylate

hydroxylamine;2-methoxy-N-[(3-oxo-5-phenyl-1,4,6,7-tetrahydro-2,1-benzoxazol-5-yl)methyl]benzamide;methyl 5-[[(2-methoxybenzoyl)amino]methyl]-2-oxo-5-phenylcyclohexane-1-carboxylate (PubChem CID 159707197) has the molecular formula C45H50N4O10 and a molecular weight of 806.91 g/mol. Its IUPAC name is hydroxylamine;2-methoxy-N-[(3-oxo-5-phenyl-1,4,6,7-tetrahydro-2,1-benzoxazol-5-yl)methyl]benzamide;methyl 5-[[(2-methoxybenzoyl)amino]methyl]-2-oxo-5-phenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namehydroxylamine;2-methoxy-N-[(3-oxo-5-phenyl-1,4,6,7-tetrahydro-2,1-benzoxazol-5-yl)methyl]benzamide;methyl 5-[[(2-methoxybenzoyl)amino]methyl]-2-oxo-5-phenylcyclohexane-1-carboxylate
PubChem CID159707197
Molecular FormulaC45H50N4O10
Molecular Weight806.91 g/mol
Exact Mass806.35
IUPAC Namehydroxylamine;2-methoxy-N-[(3-oxo-5-phenyl-1,4,6,7-tetrahydro-2,1-benzoxazol-5-yl)methyl]benzamide;methyl 5-[[(2-methoxybenzoyl)amino]methyl]-2-oxo-5-phenylcyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(CNC(=O)c2ccccc2OC)(c2ccccc2)CCC1=O.COc1ccccc1C(=O)NCC1(c2ccccc2)CCc2[nH]oc(=O)c2C1.NO
InChIInChI=1S/C23H25NO5.C22H22N2O4.H3NO/c1-28-20-11-7-6-10-17(20)21(26)24-15-23(16-8-4-3-5-9-16)13-12-19(25)18(14-23)22(27)29-2;1-27-19-10-6-5-9-16(19)20(25)23-14-22(15-7-3-2-4-8-15)12-11-18-17(13-22)21(26)28-24-18;1-2/h3-11,18H,12-15H2,1-2H3,(H,24,26);2-10,24H,11-14H2,1H3,(H,23,25);2H,1H2
InChIKeyMYJAWJBUJIQAFP-UHFFFAOYSA-N
XLogP5.07
TPSA212.28 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.91
LogP ≤ 55.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-methoxy-N-[(4-methylidene-1-phenylcyclohexyl)methyl]benzamide
CID 18009445
(E)-1-chloroprop-1-en-1-amine;2-methoxy-N-[(5-phenyl-1,4,6,7-tetrahydroindazol-5-yl)methyl]benzamide;(Z)-prop-1-en-1-amine
CID 143131397
N-[[3-[[(1R)-1-cyclohexylethyl]iminomethyl]-4-oxo-1-phenylcyclohexyl]methyl]-2-methoxybenzamide
CID 123649494
N-[(4-ethyl-1-phenylcyclohexyl)methyl]-2-methoxybenzamide
CID 142271522
[(1R,3S)-3-[[(2-methoxybenzoyl)amino]methyl]-3-phenylcyclohexyl] acetate
CID 54173169
2-methoxy-N-[[4-(2-methoxyethylamino)-1-phenylcyclohexyl]methyl]benzamide
CID 58842305
N-[[(3aS,5R)-3-methoxy-5-phenyl-4,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-5-yl]methyl]-2-methoxybenzamide
CID 11668360
2-methoxy-N-[[4-(2-oxoimidazolidin-1-yl)-1-phenylcyclohexyl]methyl]benzamide
CID 58842622
methyl 4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidine-1-carboxylate
CID 20694798
prop-2-enyl N-[1-cyano-4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]carbamate
CID 18009450
2-methoxy-N-[[1-phenyl-4-(pyridin-2-ylmethylamino)cyclohexyl]methyl]benzamide
CID 70829537
N-[[4-(4-ethyl-2,5-dioxoimidazolidin-1-yl)-1-phenylcyclohexyl]methyl]-2-methoxybenzamide
CID 58842307

Frequently Asked Questions

What is the IUPAC name of hydroxylamine;2-methoxy-N-[(3-oxo-5-phenyl-1,4,6,7-tetrahydro-2,1-benzoxazol-5-yl)methyl]benzamide;methyl 5-[[(2-methoxybenzoyl)amino]methyl]-2-oxo-5-phenylcyclohexane-1-carboxylate?
The IUPAC name of hydroxylamine;2-methoxy-N-[(3-oxo-5-phenyl-1,4,6,7-tetrahydro-2,1-benzoxazol-5-yl)methyl]benzamide;methyl 5-[[(2-methoxybenzoyl)amino]methyl]-2-oxo-5-phenylcyclohexane-1-carboxylate (CID 159707197) is hydroxylamine;2-methoxy-N-[(3-oxo-5-phenyl-1,4,6,7-tetrahydro-2,1-benzoxazol-5-yl)methyl]benzamide;methyl 5-[[(2-methoxybenzoyl)amino]methyl]-2-oxo-5-phenylcyclohexane-1-carboxylate.
What is the SMILES notation for hydroxylamine;2-methoxy-N-[(3-oxo-5-phenyl-1,4,6,7-tetrahydro-2,1-benzoxazol-5-yl)methyl]benzamide;methyl 5-[[(2-methoxybenzoyl)amino]methyl]-2-oxo-5-phenylcyclohexane-1-carboxylate?
The canonical SMILES for hydroxylamine;2-methoxy-N-[(3-oxo-5-phenyl-1,4,6,7-tetrahydro-2,1-benzoxazol-5-yl)methyl]benzamide;methyl 5-[[(2-methoxybenzoyl)amino]methyl]-2-oxo-5-phenylcyclohexane-1-carboxylate is COC(=O)C1CC(CNC(=O)c2ccccc2OC)(c2ccccc2)CCC1=O.COc1ccccc1C(=O)NCC1(c2ccccc2)CCc2[nH]oc(=O)c2C1.NO.
What is the InChIKey of hydroxylamine;2-methoxy-N-[(3-oxo-5-phenyl-1,4,6,7-tetrahydro-2,1-benzoxazol-5-yl)methyl]benzamide;methyl 5-[[(2-methoxybenzoyl)amino]methyl]-2-oxo-5-phenylcyclohexane-1-carboxylate?
The InChIKey is MYJAWJBUJIQAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5.C22H22N2O4.H3NO/c1-28-20-11-7-6-10-17(20)21(26)24-15-23(16-8-4-3-5-9-16)13-12-19(25)18(14-23)22(27)29-2;1-27-19-10-6-5-9-16(19)20(25)23-14-22(15-7-3-2-4-8-15)12-11-18-17(13-22)21(26)28-24-18;1-2/h3-11,18H,12-15H2,1-2H3,(H,24,26);2-10,24H,11-14H2,1H3,(H,23,25);2H,1H2.
What are the key properties of hydroxylamine;2-methoxy-N-[(3-oxo-5-phenyl-1,4,6,7-tetrahydro-2,1-benzoxazol-5-yl)methyl]benzamide;methyl 5-[[(2-methoxybenzoyl)amino]methyl]-2-oxo-5-phenylcyclohexane-1-carboxylate?
hydroxylamine;2-methoxy-N-[(3-oxo-5-phenyl-1,4,6,7-tetrahydro-2,1-benzoxazol-5-yl)methyl]benzamide;methyl 5-[[(2-methoxybenzoyl)amino]methyl]-2-oxo-5-phenylcyclohexane-1-carboxylate has a molecular weight of 806.91 g/mol, XLogP of 5.07, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxylamine;2-methoxy-N-[(3-oxo-5-phenyl-1,4,6,7-tetrahydro-2,1-benzoxazol-5-yl)methyl]benzamide;methyl 5-[[(2-methoxybenzoyl)amino]methyl]-2-oxo-5-phenylcyclohexane-1-carboxylate is sourced from PubChem (CID 159707197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).