12-phenyl-4-(2-phenylmethoxybenzoyl)-1,4,8-triazacyclotetradecane-2,9-dione

C31H35N3O4 — CID 155918585

IUPAC12-phenyl-4-(2-phenylmethoxybenzoyl)-1,4,8-triazacyclotetradecane-2,9-dione
SMILESO=C1CCC(c2ccccc2)CCNC(=O)CN(C(=O)c2ccccc2OCc2ccccc2)CCCN1
InChIInChI=1S/C31H35N3O4/c35-29-17-16-26(25-12-5-2-6-13-25)18-20-33-30(36)22-34(21-9-19-32-29)31(37)27-14-7-8-15-28(27)38-23-24-10-3-1-4-11-24/h1-8,10-15,26H,9,16-23H2,(H,32,35)(H,33,36)
InChIKeyWBNRLBUOQDGBHI-UHFFFAOYSA-N
MW513.64 g/mol
LogP4.30
Rot. Bonds5

About 12-phenyl-4-(2-phenylmethoxybenzoyl)-1,4,8-triazacyclotetradecane-2,9-dione

12-phenyl-4-(2-phenylmethoxybenzoyl)-1,4,8-triazacyclotetradecane-2,9-dione (PubChem CID 155918585) has the molecular formula C31H35N3O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is 12-phenyl-4-(2-phenylmethoxybenzoyl)-1,4,8-triazacyclotetradecane-2,9-dione.

Molecular Properties

Compound Name12-phenyl-4-(2-phenylmethoxybenzoyl)-1,4,8-triazacyclotetradecane-2,9-dione
PubChem CID155918585
Molecular FormulaC31H35N3O4
Molecular Weight513.64 g/mol
Exact Mass513.26
IUPAC Name12-phenyl-4-(2-phenylmethoxybenzoyl)-1,4,8-triazacyclotetradecane-2,9-dione
SMILESO=C1CCC(c2ccccc2)CCNC(=O)CN(C(=O)c2ccccc2OCc2ccccc2)CCCN1
InChIInChI=1S/C31H35N3O4/c35-29-17-16-26(25-12-5-2-6-13-25)18-20-33-30(36)22-34(21-9-19-32-29)31(37)27-14-7-8-15-28(27)38-23-24-10-3-1-4-11-24/h1-8,10-15,26H,9,16-23H2,(H,32,35)(H,33,36)
InChIKeyWBNRLBUOQDGBHI-UHFFFAOYSA-N
XLogP4.30
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-dihydro-2-benzofuran-4-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155910756
4-[3-[2-(aminomethyl)-3-methoxyphenoxy]-4-methoxybenzoyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155914118
5-(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradecane-4-carbonyl)-1H-pyrrole-3-carbonitrile
CID 155917137
4-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155916958
4-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155914946
4-(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155917802
formic acid;methyl 2-[4-[(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradec-4-yl)methyl]phenoxy]acetate
CID 163341861
(7S,10R)-22-fluoro-12-(2-phenylmethoxybenzoyl)-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione
CID 169411348
4-(2-hydroxy-3-methoxybenzoyl)-1,4-diazepan-2-one
CID 62896513
1,4-diazepan-1-yl-[2-[(4-fluorophenyl)methoxy]phenyl]methanone;hydrochloride
CID 119415302
[2-[(4-fluorophenyl)methoxy]phenyl]-(3-hydroxypiperidin-1-yl)methanone
CID 110878351
4-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]piperazin-2-one
CID 51076217

Frequently Asked Questions

What is the IUPAC name of 12-phenyl-4-(2-phenylmethoxybenzoyl)-1,4,8-triazacyclotetradecane-2,9-dione?
The IUPAC name of 12-phenyl-4-(2-phenylmethoxybenzoyl)-1,4,8-triazacyclotetradecane-2,9-dione (CID 155918585) is 12-phenyl-4-(2-phenylmethoxybenzoyl)-1,4,8-triazacyclotetradecane-2,9-dione.
What is the SMILES notation for 12-phenyl-4-(2-phenylmethoxybenzoyl)-1,4,8-triazacyclotetradecane-2,9-dione?
The canonical SMILES for 12-phenyl-4-(2-phenylmethoxybenzoyl)-1,4,8-triazacyclotetradecane-2,9-dione is O=C1CCC(c2ccccc2)CCNC(=O)CN(C(=O)c2ccccc2OCc2ccccc2)CCCN1.
What is the InChIKey of 12-phenyl-4-(2-phenylmethoxybenzoyl)-1,4,8-triazacyclotetradecane-2,9-dione?
The InChIKey is WBNRLBUOQDGBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O4/c35-29-17-16-26(25-12-5-2-6-13-25)18-20-33-30(36)22-34(21-9-19-32-29)31(37)27-14-7-8-15-28(27)38-23-24-10-3-1-4-11-24/h1-8,10-15,26H,9,16-23H2,(H,32,35)(H,33,36).
What are the key properties of 12-phenyl-4-(2-phenylmethoxybenzoyl)-1,4,8-triazacyclotetradecane-2,9-dione?
12-phenyl-4-(2-phenylmethoxybenzoyl)-1,4,8-triazacyclotetradecane-2,9-dione has a molecular weight of 513.64 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-phenyl-4-(2-phenylmethoxybenzoyl)-1,4,8-triazacyclotetradecane-2,9-dione is sourced from PubChem (CID 155918585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).