N-benzyl-1-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide

C31H40N4O4 — CID 110199724

IUPACN-benzyl-1-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
SMILESCOc1ccc(CN2CCCC(C(=O)NCc3ccccc3)CCNC(=O)CC2)cc1Cc1c(C)noc1C
InChIInChI=1S/C31H40N4O4/c1-22-28(23(2)39-34-22)19-27-18-25(11-12-29(27)38-3)21-35-16-7-10-26(13-15-32-30(36)14-17-35)31(37)33-20-24-8-5-4-6-9-24/h4-6,8-9,11-12,18,26H,7,10,13-17,19-21H2,1-3H3,(H,32,36)(H,33,37)
InChIKeyCAXBFYHFHKPNEB-UHFFFAOYSA-N
MW532.69 g/mol
LogP4.32
Rot. Bonds8

About N-benzyl-1-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide

N-benzyl-1-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide (PubChem CID 110199724) has the molecular formula C31H40N4O4 and a molecular weight of 532.69 g/mol. Its IUPAC name is N-benzyl-1-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
PubChem CID110199724
Molecular FormulaC31H40N4O4
Molecular Weight532.69 g/mol
Exact Mass532.30
IUPAC NameN-benzyl-1-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
SMILESCOc1ccc(CN2CCCC(C(=O)NCc3ccccc3)CCNC(=O)CC2)cc1Cc1c(C)noc1C
InChIInChI=1S/C31H40N4O4/c1-22-28(23(2)39-34-22)19-27-18-25(11-12-29(27)38-3)21-35-16-7-10-26(13-15-32-30(36)14-17-35)31(37)33-20-24-8-5-4-6-9-24/h4-6,8-9,11-12,18,26H,7,10,13-17,19-21H2,1-3H3,(H,32,36)(H,33,37)
InChIKeyCAXBFYHFHKPNEB-UHFFFAOYSA-N
XLogP4.32
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-benzyl-1-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(2-methoxyphenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199568
1-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 110201801
N-benzyl-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199726
N-[(3,5-difluorophenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199588
9-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one
CID 110199622
N-benzyl-1-(oxane-4-carbonyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199669
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 43927781
1-[(2-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 1096579
N-benzyl-4-oxo-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide
CID 110199734
2-[1-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 110084616
1-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199882
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 37177459

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The IUPAC name of N-benzyl-1-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide (CID 110199724) is N-benzyl-1-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide.
What is the SMILES notation for N-benzyl-1-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The canonical SMILES for N-benzyl-1-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide is COc1ccc(CN2CCCC(C(=O)NCc3ccccc3)CCNC(=O)CC2)cc1Cc1c(C)noc1C.
What is the InChIKey of N-benzyl-1-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The InChIKey is CAXBFYHFHKPNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O4/c1-22-28(23(2)39-34-22)19-27-18-25(11-12-29(27)38-3)21-35-16-7-10-26(13-15-32-30(36)14-17-35)31(37)33-20-24-8-5-4-6-9-24/h4-6,8-9,11-12,18,26H,7,10,13-17,19-21H2,1-3H3,(H,32,36)(H,33,37).
What are the key properties of N-benzyl-1-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide?
N-benzyl-1-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide has a molecular weight of 532.69 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide is sourced from PubChem (CID 110199724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).