N-[(1-benzylpiperidin-4-yl)methyl]-2-[(6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide

C31H39N3O4 — CID 123479393

IUPACN-[(1-benzylpiperidin-4-yl)methyl]-2-[(6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
SMILESO=C(C[C@@H]1CC=CCCC(=O)OC(c2ccccc2)CNC1=O)NCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C31H39N3O4/c35-29(32-21-24-16-18-34(19-17-24)23-25-10-4-1-5-11-25)20-27-14-8-3-9-15-30(36)38-28(22-33-31(27)37)26-12-6-2-7-13-26/h1-8,10-13,24,27-28H,9,14-23H2,(H,32,35)(H,33,37)/t27-,28?/m0/s1
InChIKeyZVTMGQQMHQJGRN-MBMZGMDYSA-N
MW517.67 g/mol
LogP4.16
Rot. Bonds7

About N-[(1-benzylpiperidin-4-yl)methyl]-2-[(6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide

N-[(1-benzylpiperidin-4-yl)methyl]-2-[(6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide (PubChem CID 123479393) has the molecular formula C31H39N3O4 and a molecular weight of 517.67 g/mol. Its IUPAC name is N-[(1-benzylpiperidin-4-yl)methyl]-2-[(6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide.

Molecular Properties

Compound NameN-[(1-benzylpiperidin-4-yl)methyl]-2-[(6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
PubChem CID123479393
Molecular FormulaC31H39N3O4
Molecular Weight517.67 g/mol
Exact Mass517.29
IUPAC NameN-[(1-benzylpiperidin-4-yl)methyl]-2-[(6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
SMILESO=C(C[C@@H]1CC=CCCC(=O)OC(c2ccccc2)CNC1=O)NCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C31H39N3O4/c35-29(32-21-24-16-18-34(19-17-24)23-25-10-4-1-5-11-25)20-27-14-8-3-9-15-30(36)38-28(22-33-31(27)37)26-12-6-2-7-13-26/h1-8,10-13,24,27-28H,9,14-23H2,(H,32,35)(H,33,37)/t27-,28?/m0/s1
InChIKeyZVTMGQQMHQJGRN-MBMZGMDYSA-N
XLogP4.16
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclohexylmethyl)-2-[(6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
CID 123742705
N-[(4-chlorophenyl)methyl]-2-[(6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
CID 123672942
2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 118882139
2-[(2R,6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 123531879
2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 118880044
2-[(2S,6R)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 6608419
2-[(2R,6S,8E)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]acetic acid
CID 118867236
2-[(2S,6R)-5,14-dioxo-2-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 6609598
3-[(2R,6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-nitrophenyl)methyl]propanamide
CID 149471664
N-[(4-chlorophenyl)methyl]-2-[(1R,6R,10S,12R)-4,9-dioxo-6-phenyl-5,13-dioxa-8-azabicyclo[10.1.0]tridecan-10-yl]acetamide
CID 86714792
2-[(2R,6R,12R)-12-benzyl-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 6609185
2-[(2S,6R,11R)-11-benzyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 6608442

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpiperidin-4-yl)methyl]-2-[(6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide?
The IUPAC name of N-[(1-benzylpiperidin-4-yl)methyl]-2-[(6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide (CID 123479393) is N-[(1-benzylpiperidin-4-yl)methyl]-2-[(6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide.
What is the SMILES notation for N-[(1-benzylpiperidin-4-yl)methyl]-2-[(6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide?
The canonical SMILES for N-[(1-benzylpiperidin-4-yl)methyl]-2-[(6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide is O=C(C[C@@H]1CC=CCCC(=O)OC(c2ccccc2)CNC1=O)NCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[(1-benzylpiperidin-4-yl)methyl]-2-[(6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide?
The InChIKey is ZVTMGQQMHQJGRN-MBMZGMDYSA-N. The full InChI is InChI=1S/C31H39N3O4/c35-29(32-21-24-16-18-34(19-17-24)23-25-10-4-1-5-11-25)20-27-14-8-3-9-15-30(36)38-28(22-33-31(27)37)26-12-6-2-7-13-26/h1-8,10-13,24,27-28H,9,14-23H2,(H,32,35)(H,33,37)/t27-,28?/m0/s1.
What are the key properties of N-[(1-benzylpiperidin-4-yl)methyl]-2-[(6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide?
N-[(1-benzylpiperidin-4-yl)methyl]-2-[(6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide has a molecular weight of 517.67 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpiperidin-4-yl)methyl]-2-[(6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide is sourced from PubChem (CID 123479393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).