N-[4-[4-(4-acetylphenyl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-[2-(4-ethyloxan-4-yl)ethyl]-5-methyl-1,2-dihydropyridine-3-carboxamide;ethane;molecular hydrogen;1,3-xylene

C51H63N3O4 — CID 155708910

IUPACN-[4-[4-(4-acetylphenyl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-[2-(4-ethyloxan-4-yl)ethyl]-5-methyl-1,2-dihydropyridine-3-carboxamide;ethane;molecular hydrogen;1,3-xylene
SMILESCC.CCC1(CCC2NC=C(C)C=C2C(=O)Nc2ccc(C(=O)N3CCC(c4ccc(C(C)=O)cc4)=Cc4ccccc43)cc2)CCOCC1.Cc1cccc(C)c1.[H][H]
InChIInChI=1S/C41H45N3O4.C8H10.C2H6.H2/c1-4-41(20-23-48-24-21-41)19-17-37-36(25-28(2)27-42-37)39(46)43-35-15-13-32(14-16-35)40(47)44-22-18-33(26-34-7-5-6-8-38(34)44)31-11-9-30(10-12-31)29(3)45;1-7-4-3-5-8(2)6-7;1-2;/h5-16,25-27,37,42H,4,17-24H2,1-3H3,(H,43,46);3-6H,1-2H3;1-2H3;1H
InChIKeyYLYJCTFHZLQWBX-UHFFFAOYSA-N
MW782.08 g/mol
LogP11.78
Rot. Bonds9

About N-[4-[4-(4-acetylphenyl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-[2-(4-ethyloxan-4-yl)ethyl]-5-methyl-1,2-dihydropyridine-3-carboxamide;ethane;molecular hydrogen;1,3-xylene

N-[4-[4-(4-acetylphenyl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-[2-(4-ethyloxan-4-yl)ethyl]-5-methyl-1,2-dihydropyridine-3-carboxamide;ethane;molecular hydrogen;1,3-xylene (PubChem CID 155708910) has the molecular formula C51H63N3O4 and a molecular weight of 782.08 g/mol. Its IUPAC name is N-[4-[4-(4-acetylphenyl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-[2-(4-ethyloxan-4-yl)ethyl]-5-methyl-1,2-dihydropyridine-3-carboxamide;ethane;molecular hydrogen;1,3-xylene.

Molecular Properties

Compound NameN-[4-[4-(4-acetylphenyl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-[2-(4-ethyloxan-4-yl)ethyl]-5-methyl-1,2-dihydropyridine-3-carboxamide;ethane;molecular hydrogen;1,3-xylene
PubChem CID155708910
Molecular FormulaC51H63N3O4
Molecular Weight782.08 g/mol
Exact Mass781.48
IUPAC NameN-[4-[4-(4-acetylphenyl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-[2-(4-ethyloxan-4-yl)ethyl]-5-methyl-1,2-dihydropyridine-3-carboxamide;ethane;molecular hydrogen;1,3-xylene
SMILESCC.CCC1(CCC2NC=C(C)C=C2C(=O)Nc2ccc(C(=O)N3CCC(c4ccc(C(C)=O)cc4)=Cc4ccccc43)cc2)CCOCC1.Cc1cccc(C)c1.[H][H]
InChIInChI=1S/C41H45N3O4.C8H10.C2H6.H2/c1-4-41(20-23-48-24-21-41)19-17-37-36(25-28(2)27-42-37)39(46)43-35-15-13-32(14-16-35)40(47)44-22-18-33(26-34-7-5-6-8-38(34)44)31-11-9-30(10-12-31)29(3)45;1-7-4-3-5-8(2)6-7;1-2;/h5-16,25-27,37,42H,4,17-24H2,1-3H3,(H,43,46);3-6H,1-2H3;1-2H3;1H
InChIKeyYLYJCTFHZLQWBX-UHFFFAOYSA-N
XLogP11.78
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.08
LogP ≤ 511.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze N-[4-[4-(4-acetylphenyl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-[2-(4-ethyloxan-4-yl)ethyl]-5-methyl-1,2-dihydropyridine-3-carboxamide;ethane;molecular hydrogen;1,3-xylene with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-acetylphenyl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-[2-(4-ethyloxan-4-yl)ethyl]-5-methyl-1,2-dihydropyridine-3-carboxamide;ethane;molecular hydrogen;1,3-xylene?
The IUPAC name of N-[4-[4-(4-acetylphenyl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-[2-(4-ethyloxan-4-yl)ethyl]-5-methyl-1,2-dihydropyridine-3-carboxamide;ethane;molecular hydrogen;1,3-xylene (CID 155708910) is N-[4-[4-(4-acetylphenyl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-[2-(4-ethyloxan-4-yl)ethyl]-5-methyl-1,2-dihydropyridine-3-carboxamide;ethane;molecular hydrogen;1,3-xylene.
What is the SMILES notation for N-[4-[4-(4-acetylphenyl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-[2-(4-ethyloxan-4-yl)ethyl]-5-methyl-1,2-dihydropyridine-3-carboxamide;ethane;molecular hydrogen;1,3-xylene?
The canonical SMILES for N-[4-[4-(4-acetylphenyl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-[2-(4-ethyloxan-4-yl)ethyl]-5-methyl-1,2-dihydropyridine-3-carboxamide;ethane;molecular hydrogen;1,3-xylene is CC.CCC1(CCC2NC=C(C)C=C2C(=O)Nc2ccc(C(=O)N3CCC(c4ccc(C(C)=O)cc4)=Cc4ccccc43)cc2)CCOCC1.Cc1cccc(C)c1.[H][H].
What is the InChIKey of N-[4-[4-(4-acetylphenyl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-[2-(4-ethyloxan-4-yl)ethyl]-5-methyl-1,2-dihydropyridine-3-carboxamide;ethane;molecular hydrogen;1,3-xylene?
The InChIKey is YLYJCTFHZLQWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N3O4.C8H10.C2H6.H2/c1-4-41(20-23-48-24-21-41)19-17-37-36(25-28(2)27-42-37)39(46)43-35-15-13-32(14-16-35)40(47)44-22-18-33(26-34-7-5-6-8-38(34)44)31-11-9-30(10-12-31)29(3)45;1-7-4-3-5-8(2)6-7;1-2;/h5-16,25-27,37,42H,4,17-24H2,1-3H3,(H,43,46);3-6H,1-2H3;1-2H3;1H.
What are the key properties of N-[4-[4-(4-acetylphenyl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-[2-(4-ethyloxan-4-yl)ethyl]-5-methyl-1,2-dihydropyridine-3-carboxamide;ethane;molecular hydrogen;1,3-xylene?
N-[4-[4-(4-acetylphenyl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-[2-(4-ethyloxan-4-yl)ethyl]-5-methyl-1,2-dihydropyridine-3-carboxamide;ethane;molecular hydrogen;1,3-xylene has a molecular weight of 782.08 g/mol, XLogP of 11.78, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-acetylphenyl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-[2-(4-ethyloxan-4-yl)ethyl]-5-methyl-1,2-dihydropyridine-3-carboxamide;ethane;molecular hydrogen;1,3-xylene is sourced from PubChem (CID 155708910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).