N-[3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide

C35H44N4O4 — CID 76518551

IUPACN-[3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide
SMILESCC1CN(C(C)C)C(=O)c2cccc(NC(=O)C3CCNCC3)c2OC1CN(C)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C35H44N4O4/c1-24(2)39-21-25(3)32(23-38(4)22-26-13-15-29(16-14-26)42-28-9-6-5-7-10-28)43-33-30(35(39)41)11-8-12-31(33)37-34(40)27-17-19-36-20-18-27/h5-16,24-25,27,32,36H,17-23H2,1-4H3,(H,37,40)
InChIKeyWHDIVIVDBIFMMR-UHFFFAOYSA-N
MW584.76 g/mol
LogP5.80
Rot. Bonds9

About N-[3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide

N-[3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide (PubChem CID 76518551) has the molecular formula C35H44N4O4 and a molecular weight of 584.76 g/mol. Its IUPAC name is N-[3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide
PubChem CID76518551
Molecular FormulaC35H44N4O4
Molecular Weight584.76 g/mol
Exact Mass584.34
IUPAC NameN-[3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide
SMILESCC1CN(C(C)C)C(=O)c2cccc(NC(=O)C3CCNCC3)c2OC1CN(C)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C35H44N4O4/c1-24(2)39-21-25(3)32(23-38(4)22-26-13-15-29(16-14-26)42-28-9-6-5-7-10-28)43-33-30(35(39)41)11-8-12-31(33)37-34(40)27-17-19-36-20-18-27/h5-16,24-25,27,32,36H,17-23H2,1-4H3,(H,37,40)
InChIKeyWHDIVIVDBIFMMR-UHFFFAOYSA-N
XLogP5.80
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.76
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

1-methyl-N-[3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide
CID 76518549
N-[(2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide
CID 144580352
N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide
CID 144580323
(2R,3R)-10-[[hydroxy(piperidin-4-yl)methyl]-methylamino]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-6-one
CID 144580425
N-[(2S,3R)-2-[[[4-(4-fluorophenoxy)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-(4-fluorophenyl)acetamide
CID 118885183
2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide
CID 118885240
4-fluoro-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]benzenesulfonamide
CID 44500089
2-[2,5-bis(trifluoromethyl)phenyl]-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide
CID 118885371
N-(2-aminophenyl)-4-[[[(2S,3S)-10-(cyclopropanecarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide
CID 44507963
2-(4-fluorophenyl)-N-[(2S,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[[4-(2-methylphenoxy)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide
CID 118874756
2-(4-fluorophenyl)-N-[(2S,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[[4-(N-methylanilino)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide
CID 118874846
N-[(2S)-2-(1,3-dihydroisoindol-2-ylmethyl)-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]piperidine-4-carboxamide
CID 144580492

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide?
The IUPAC name of N-[3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide (CID 76518551) is N-[3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide is CC1CN(C(C)C)C(=O)c2cccc(NC(=O)C3CCNCC3)c2OC1CN(C)Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-[3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide?
The InChIKey is WHDIVIVDBIFMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N4O4/c1-24(2)39-21-25(3)32(23-38(4)22-26-13-15-29(16-14-26)42-28-9-6-5-7-10-28)43-33-30(35(39)41)11-8-12-31(33)37-34(40)27-17-19-36-20-18-27/h5-16,24-25,27,32,36H,17-23H2,1-4H3,(H,37,40).
What are the key properties of N-[3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide?
N-[3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide has a molecular weight of 584.76 g/mol, XLogP of 5.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide is sourced from PubChem (CID 76518551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).