13-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione

C33H21N3O6 — CID 4921491

IUPAC13-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione
SMILESCOc1ccc(C2c3c(c4ccccc4oc3=O)Oc3c2c(=O)oc2ccccc32)cc1Cn1nnc2ccccc21
InChIInChI=1S/C33H21N3O6/c1-39-24-15-14-18(16-19(24)17-36-23-11-5-4-10-22(23)34-35-36)27-28-30(20-8-2-6-12-25(20)40-32(28)37)42-31-21-9-3-7-13-26(21)41-33(38)29(27)31/h2-16,27H,17H2,1H3
InChIKeyODKRPABODFIEQW-UHFFFAOYSA-N
MW555.55 g/mol
LogP5.99
Rot. Bonds4

About 13-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione

13-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione (PubChem CID 4921491) has the molecular formula C33H21N3O6 and a molecular weight of 555.55 g/mol. Its IUPAC name is 13-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione.

Molecular Properties

Compound Name13-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione
PubChem CID4921491
Molecular FormulaC33H21N3O6
Molecular Weight555.55 g/mol
Exact Mass555.14
IUPAC Name13-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione
SMILESCOc1ccc(C2c3c(c4ccccc4oc3=O)Oc3c2c(=O)oc2ccccc32)cc1Cn1nnc2ccccc21
InChIInChI=1S/C33H21N3O6/c1-39-24-15-14-18(16-19(24)17-36-23-11-5-4-10-22(23)34-35-36)27-28-30(20-8-2-6-12-25(20)40-32(28)37)42-31-21-9-3-7-13-26(21)41-33(38)29(27)31/h2-16,27H,17H2,1H3
InChIKeyODKRPABODFIEQW-UHFFFAOYSA-N
XLogP5.99
TPSA109.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.55
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 13-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione with MolForge

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Related Compounds

13-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione
CID 2887530
(4S)-2-amino-4-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 1286399
(4S)-2-amino-4-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 94855549
(4S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 1204077
(4S)-6-amino-4-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1289980
(4R)-6-amino-4-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1289979
(4R)-6-amino-4-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1306704
2-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-propyl-1,2-dihydroquinazolin-4-one
CID 23767549
2-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
CID 5348626
2-amino-4-(4-methoxy-3-phenylmethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 4042475
acetic acid;1-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 52993573
2-amino-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2813770

Frequently Asked Questions

What is the IUPAC name of 13-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione?
The IUPAC name of 13-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione (CID 4921491) is 13-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione.
What is the SMILES notation for 13-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione?
The canonical SMILES for 13-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione is COc1ccc(C2c3c(c4ccccc4oc3=O)Oc3c2c(=O)oc2ccccc32)cc1Cn1nnc2ccccc21.
What is the InChIKey of 13-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione?
The InChIKey is ODKRPABODFIEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21N3O6/c1-39-24-15-14-18(16-19(24)17-36-23-11-5-4-10-22(23)34-35-36)27-28-30(20-8-2-6-12-25(20)40-32(28)37)42-31-21-9-3-7-13-26(21)41-33(38)29(27)31/h2-16,27H,17H2,1H3.
What are the key properties of 13-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione?
13-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione has a molecular weight of 555.55 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione is sourced from PubChem (CID 4921491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).