1-(3,3-dimethylbutyl)-N-[[2-methyl-4-(3-methyl-5,6-dihydro-1H-[1,3]oxazino[4,5-d][1]benzazepine-7-carbonyl)phenyl]methyl]piperidine-4-carboxamide

C34H44N4O3 — CID 129208994

IUPAC1-(3,3-dimethylbutyl)-N-[[2-methyl-4-(3-methyl-5,6-dihydro-1H-[1,3]oxazino[4,5-d][1]benzazepine-7-carbonyl)phenyl]methyl]piperidine-4-carboxamide
SMILESCC1=NC2=C(CO1)c1ccccc1N(C(=O)c1ccc(CNC(=O)C3CCN(CCC(C)(C)C)CC3)c(C)c1)CC2
InChIInChI=1S/C34H44N4O3/c1-23-20-26(10-11-27(23)21-35-32(39)25-12-16-37(17-13-25)19-15-34(3,4)5)33(40)38-18-14-30-29(22-41-24(2)36-30)28-8-6-7-9-31(28)38/h6-11,20,25H,12-19,21-22H2,1-5H3,(H,35,39)
InChIKeyXRLUTUOORRPTOZ-UHFFFAOYSA-N
MW556.75 g/mol
LogP5.97
Rot. Bonds6

About 1-(3,3-dimethylbutyl)-N-[[2-methyl-4-(3-methyl-5,6-dihydro-1H-[1,3]oxazino[4,5-d][1]benzazepine-7-carbonyl)phenyl]methyl]piperidine-4-carboxamide

1-(3,3-dimethylbutyl)-N-[[2-methyl-4-(3-methyl-5,6-dihydro-1H-[1,3]oxazino[4,5-d][1]benzazepine-7-carbonyl)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 129208994) has the molecular formula C34H44N4O3 and a molecular weight of 556.75 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-N-[[2-methyl-4-(3-methyl-5,6-dihydro-1H-[1,3]oxazino[4,5-d][1]benzazepine-7-carbonyl)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-N-[[2-methyl-4-(3-methyl-5,6-dihydro-1H-[1,3]oxazino[4,5-d][1]benzazepine-7-carbonyl)phenyl]methyl]piperidine-4-carboxamide
PubChem CID129208994
Molecular FormulaC34H44N4O3
Molecular Weight556.75 g/mol
Exact Mass556.34
IUPAC Name1-(3,3-dimethylbutyl)-N-[[2-methyl-4-(3-methyl-5,6-dihydro-1H-[1,3]oxazino[4,5-d][1]benzazepine-7-carbonyl)phenyl]methyl]piperidine-4-carboxamide
SMILESCC1=NC2=C(CO1)c1ccccc1N(C(=O)c1ccc(CNC(=O)C3CCN(CCC(C)(C)C)CC3)c(C)c1)CC2
InChIInChI=1S/C34H44N4O3/c1-23-20-26(10-11-27(23)21-35-32(39)25-12-16-37(17-13-25)19-15-34(3,4)5)33(40)38-18-14-30-29(22-41-24(2)36-30)28-8-6-7-9-31(28)38/h6-11,20,25H,12-19,21-22H2,1-5H3,(H,35,39)
InChIKeyXRLUTUOORRPTOZ-UHFFFAOYSA-N
XLogP5.97
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.75
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(3,3-dimethylbutyl)-N-[[2-methyl-4-(3-methyl-5,6-dihydro-1H-[1,3]oxazino[4,5-d][1]benzazepine-7-carbonyl)phenyl]methyl]piperidine-4-carboxamide with MolForge

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Related Compounds

4-(3,3-dimethylbutyl)-N-[[2-methyl-4-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl)phenyl]methyl]piperazine-1-carboxamide
CID 11613786
N-[2-[[2-methyl-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methylamino]ethyl]acetamide
CID 162676079
1-(4-tert-butylbenzoyl)-N-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 113003956
1-(3,4-dimethoxybenzoyl)-N-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 113003957
tert-butyl 4-[[2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate
CID 69210112
N-[(2-methylphenyl)methyl]-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 26114390
N-[(2-ethoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 46775726
ethane;methyl 4-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-oxopropyl]-3-methylbenzoate
CID 143188653
1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 38138271
N-[(2-methylphenyl)methyl]-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38139803
[4-(aminomethyl)-3-methylphenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 15896086
2-[4-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamoyl]piperazin-1-yl]ethyl cyclopropanecarboxylate
CID 135474476

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-N-[[2-methyl-4-(3-methyl-5,6-dihydro-1H-[1,3]oxazino[4,5-d][1]benzazepine-7-carbonyl)phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-(3,3-dimethylbutyl)-N-[[2-methyl-4-(3-methyl-5,6-dihydro-1H-[1,3]oxazino[4,5-d][1]benzazepine-7-carbonyl)phenyl]methyl]piperidine-4-carboxamide (CID 129208994) is 1-(3,3-dimethylbutyl)-N-[[2-methyl-4-(3-methyl-5,6-dihydro-1H-[1,3]oxazino[4,5-d][1]benzazepine-7-carbonyl)phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-N-[[2-methyl-4-(3-methyl-5,6-dihydro-1H-[1,3]oxazino[4,5-d][1]benzazepine-7-carbonyl)phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(3,3-dimethylbutyl)-N-[[2-methyl-4-(3-methyl-5,6-dihydro-1H-[1,3]oxazino[4,5-d][1]benzazepine-7-carbonyl)phenyl]methyl]piperidine-4-carboxamide is CC1=NC2=C(CO1)c1ccccc1N(C(=O)c1ccc(CNC(=O)C3CCN(CCC(C)(C)C)CC3)c(C)c1)CC2.
What is the InChIKey of 1-(3,3-dimethylbutyl)-N-[[2-methyl-4-(3-methyl-5,6-dihydro-1H-[1,3]oxazino[4,5-d][1]benzazepine-7-carbonyl)phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is XRLUTUOORRPTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N4O3/c1-23-20-26(10-11-27(23)21-35-32(39)25-12-16-37(17-13-25)19-15-34(3,4)5)33(40)38-18-14-30-29(22-41-24(2)36-30)28-8-6-7-9-31(28)38/h6-11,20,25H,12-19,21-22H2,1-5H3,(H,35,39).
What are the key properties of 1-(3,3-dimethylbutyl)-N-[[2-methyl-4-(3-methyl-5,6-dihydro-1H-[1,3]oxazino[4,5-d][1]benzazepine-7-carbonyl)phenyl]methyl]piperidine-4-carboxamide?
1-(3,3-dimethylbutyl)-N-[[2-methyl-4-(3-methyl-5,6-dihydro-1H-[1,3]oxazino[4,5-d][1]benzazepine-7-carbonyl)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 556.75 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)-N-[[2-methyl-4-(3-methyl-5,6-dihydro-1H-[1,3]oxazino[4,5-d][1]benzazepine-7-carbonyl)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 129208994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).