[4-[3-[9,13-diacetyl-8-(4-methoxyphenyl)-6-oxo-1,5,9,13-tetrazacycloheptadec-1-yl]-3-oxopropyl]phenyl] acetate

C35H48N4O7 — CID 595112

IUPAC[4-[3-[9,13-diacetyl-8-(4-methoxyphenyl)-6-oxo-1,5,9,13-tetrazacycloheptadec-1-yl]-3-oxopropyl]phenyl] acetate
SMILESCOc1ccc(C2CC(=O)NCCCN(C(=O)CCc3ccc(OC(C)=O)cc3)CCCCN(C(C)=O)CCCN2C(C)=O)cc1
InChIInChI=1S/C35H48N4O7/c1-26(40)37-20-5-6-21-38(35(44)18-11-29-9-14-32(15-10-29)46-28(3)42)22-7-19-36-34(43)25-33(39(27(2)41)24-8-23-37)30-12-16-31(45-4)17-13-30/h9-10,12-17,33H,5-8,11,18-25H2,1-4H3,(H,36,43)
InChIKeyKUCMPJJAEDWUMS-UHFFFAOYSA-N
MW636.79 g/mol
LogP3.90
Rot. Bonds6

About [4-[3-[9,13-diacetyl-8-(4-methoxyphenyl)-6-oxo-1,5,9,13-tetrazacycloheptadec-1-yl]-3-oxopropyl]phenyl] acetate

[4-[3-[9,13-diacetyl-8-(4-methoxyphenyl)-6-oxo-1,5,9,13-tetrazacycloheptadec-1-yl]-3-oxopropyl]phenyl] acetate (PubChem CID 595112) has the molecular formula C35H48N4O7 and a molecular weight of 636.79 g/mol. Its IUPAC name is [4-[3-[9,13-diacetyl-8-(4-methoxyphenyl)-6-oxo-1,5,9,13-tetrazacycloheptadec-1-yl]-3-oxopropyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[3-[9,13-diacetyl-8-(4-methoxyphenyl)-6-oxo-1,5,9,13-tetrazacycloheptadec-1-yl]-3-oxopropyl]phenyl] acetate
PubChem CID595112
Molecular FormulaC35H48N4O7
Molecular Weight636.79 g/mol
Exact Mass636.35
IUPAC Name[4-[3-[9,13-diacetyl-8-(4-methoxyphenyl)-6-oxo-1,5,9,13-tetrazacycloheptadec-1-yl]-3-oxopropyl]phenyl] acetate
SMILESCOc1ccc(C2CC(=O)NCCCN(C(=O)CCc3ccc(OC(C)=O)cc3)CCCCN(C(C)=O)CCCN2C(C)=O)cc1
InChIInChI=1S/C35H48N4O7/c1-26(40)37-20-5-6-21-38(35(44)18-11-29-9-14-32(15-10-29)46-28(3)42)22-7-19-36-34(43)25-33(39(27(2)41)24-8-23-37)30-12-16-31(45-4)17-13-30/h9-10,12-17,33H,5-8,11,18-25H2,1-4H3,(H,36,43)
InChIKeyKUCMPJJAEDWUMS-UHFFFAOYSA-N
XLogP3.90
TPSA125.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.79
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-phenyl-5-(3-phenylpropanoyl)-1,5-diazacycloundecan-2-one
CID 110202198
5-[1-[3-(4-methoxyphenyl)propanoyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one
CID 110201685
8-acetyl-1-(6-methoxyhexanoyl)-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 131899906
(2S)-2-phenyl-9-(3-phenylpropanoyl)-1,5,9,14-tetrazabicyclo[12.3.1]octadecan-4-one
CID 15840281
1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 94457866
3-(4-methoxyphenyl)-4-[3-(4-methoxyphenyl)propanoyl]piperazin-2-one
CID 110420424
8-acetyl-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 131898592
3-(4-methoxyphenyl)-1-[4-(piperidine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119311324
3-(4-fluorophenyl)-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110611368
3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 34475013
3-(3,5-dimethoxyphenyl)-1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 31797364
1-[3-(4-methoxyphenyl)azepan-1-yl]-3-phenylpropan-1-one
CID 121147024

Frequently Asked Questions

What is the IUPAC name of [4-[3-[9,13-diacetyl-8-(4-methoxyphenyl)-6-oxo-1,5,9,13-tetrazacycloheptadec-1-yl]-3-oxopropyl]phenyl] acetate?
The IUPAC name of [4-[3-[9,13-diacetyl-8-(4-methoxyphenyl)-6-oxo-1,5,9,13-tetrazacycloheptadec-1-yl]-3-oxopropyl]phenyl] acetate (CID 595112) is [4-[3-[9,13-diacetyl-8-(4-methoxyphenyl)-6-oxo-1,5,9,13-tetrazacycloheptadec-1-yl]-3-oxopropyl]phenyl] acetate.
What is the SMILES notation for [4-[3-[9,13-diacetyl-8-(4-methoxyphenyl)-6-oxo-1,5,9,13-tetrazacycloheptadec-1-yl]-3-oxopropyl]phenyl] acetate?
The canonical SMILES for [4-[3-[9,13-diacetyl-8-(4-methoxyphenyl)-6-oxo-1,5,9,13-tetrazacycloheptadec-1-yl]-3-oxopropyl]phenyl] acetate is COc1ccc(C2CC(=O)NCCCN(C(=O)CCc3ccc(OC(C)=O)cc3)CCCCN(C(C)=O)CCCN2C(C)=O)cc1.
What is the InChIKey of [4-[3-[9,13-diacetyl-8-(4-methoxyphenyl)-6-oxo-1,5,9,13-tetrazacycloheptadec-1-yl]-3-oxopropyl]phenyl] acetate?
The InChIKey is KUCMPJJAEDWUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N4O7/c1-26(40)37-20-5-6-21-38(35(44)18-11-29-9-14-32(15-10-29)46-28(3)42)22-7-19-36-34(43)25-33(39(27(2)41)24-8-23-37)30-12-16-31(45-4)17-13-30/h9-10,12-17,33H,5-8,11,18-25H2,1-4H3,(H,36,43).
What are the key properties of [4-[3-[9,13-diacetyl-8-(4-methoxyphenyl)-6-oxo-1,5,9,13-tetrazacycloheptadec-1-yl]-3-oxopropyl]phenyl] acetate?
[4-[3-[9,13-diacetyl-8-(4-methoxyphenyl)-6-oxo-1,5,9,13-tetrazacycloheptadec-1-yl]-3-oxopropyl]phenyl] acetate has a molecular weight of 636.79 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[9,13-diacetyl-8-(4-methoxyphenyl)-6-oxo-1,5,9,13-tetrazacycloheptadec-1-yl]-3-oxopropyl]phenyl] acetate is sourced from PubChem (CID 595112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).