N-[(4-chlorophenyl)methyl]-2-[(3R,11S)-3-(2-methoxyphenyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetamide

C26H29ClN2O5 — CID 123410739

IUPACN-[(4-chlorophenyl)methyl]-2-[(3R,11S)-3-(2-methoxyphenyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetamide
SMILESCOc1ccccc1[C@@H]1COC(=O)[C@H](CC(=O)NCc2ccc(Cl)cc2)CC=CCCC(=O)N1
InChIInChI=1S/C26H29ClN2O5/c1-33-23-9-6-5-8-21(23)22-17-34-26(32)19(7-3-2-4-10-24(30)29-22)15-25(31)28-16-18-11-13-20(27)14-12-18/h2-3,5-6,8-9,11-14,19,22H,4,7,10,15-17H2,1H3,(H,28,31)(H,29,30)/t19-,22-/m0/s1
InChIKeyONTBLYWKSYBRCL-UGKGYDQZSA-N
MW484.98 g/mol
LogP4.11
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-2-[(3R,11S)-3-(2-methoxyphenyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetamide

N-[(4-chlorophenyl)methyl]-2-[(3R,11S)-3-(2-methoxyphenyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetamide (PubChem CID 123410739) has the molecular formula C26H29ClN2O5 and a molecular weight of 484.98 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[(3R,11S)-3-(2-methoxyphenyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[(3R,11S)-3-(2-methoxyphenyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetamide
PubChem CID123410739
Molecular FormulaC26H29ClN2O5
Molecular Weight484.98 g/mol
Exact Mass484.18
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[(3R,11S)-3-(2-methoxyphenyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetamide
SMILESCOc1ccccc1[C@@H]1COC(=O)[C@H](CC(=O)NCc2ccc(Cl)cc2)CC=CCCC(=O)N1
InChIInChI=1S/C26H29ClN2O5/c1-33-23-9-6-5-8-21(23)22-17-34-26(32)19(7-3-2-4-10-24(30)29-22)15-25(31)28-16-18-11-13-20(27)14-12-18/h2-3,5-6,8-9,11-14,19,22H,4,7,10,15-17H2,1H3,(H,28,31)(H,29,30)/t19-,22-/m0/s1
InChIKeyONTBLYWKSYBRCL-UGKGYDQZSA-N
XLogP4.11
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.98
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(3R,11S)-3-(2-methoxyphenyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(3R,11S)-3-(2-methoxyphenyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetamide (CID 123410739) is N-[(4-chlorophenyl)methyl]-2-[(3R,11S)-3-(2-methoxyphenyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[(3R,11S)-3-(2-methoxyphenyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[(3R,11S)-3-(2-methoxyphenyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetamide is COc1ccccc1[C@@H]1COC(=O)[C@H](CC(=O)NCc2ccc(Cl)cc2)CC=CCCC(=O)N1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[(3R,11S)-3-(2-methoxyphenyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetamide?
The InChIKey is ONTBLYWKSYBRCL-UGKGYDQZSA-N. The full InChI is InChI=1S/C26H29ClN2O5/c1-33-23-9-6-5-8-21(23)22-17-34-26(32)19(7-3-2-4-10-24(30)29-22)15-25(31)28-16-18-11-13-20(27)14-12-18/h2-3,5-6,8-9,11-14,19,22H,4,7,10,15-17H2,1H3,(H,28,31)(H,29,30)/t19-,22-/m0/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[(3R,11S)-3-(2-methoxyphenyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[(3R,11S)-3-(2-methoxyphenyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetamide has a molecular weight of 484.98 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[(3R,11S)-3-(2-methoxyphenyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetamide is sourced from PubChem (CID 123410739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).