5-ethyl-7,7-bis(phenylmethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one

C34H34N4O3 — CID 135961368

IUPAC5-ethyl-7,7-bis(phenylmethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
SMILESCCN1C(=O)C(COCc2ccccc2)(COCc2ccccc2)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4
InChIInChI=1S/C34H34N4O3/c1-2-38-30-16-27-26-15-9-14-25-18-35-37-31(25)32(26)36-29(27)17-28(30)34(33(38)39,21-40-19-23-10-5-3-6-11-23)22-41-20-24-12-7-4-8-13-24/h3-8,10-13,16-18,36H,2,9,14-15,19-22H2,1H3,(H,35,37)
InChIKeyPLQNEVYGRDEUBA-UHFFFAOYSA-N
MW546.67 g/mol
LogP6.08
Rot. Bonds9

About 5-ethyl-7,7-bis(phenylmethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one

5-ethyl-7,7-bis(phenylmethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one (PubChem CID 135961368) has the molecular formula C34H34N4O3 and a molecular weight of 546.67 g/mol. Its IUPAC name is 5-ethyl-7,7-bis(phenylmethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one.

Molecular Properties

Compound Name5-ethyl-7,7-bis(phenylmethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
PubChem CID135961368
Molecular FormulaC34H34N4O3
Molecular Weight546.67 g/mol
Exact Mass546.26
IUPAC Name5-ethyl-7,7-bis(phenylmethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
SMILESCCN1C(=O)C(COCc2ccccc2)(COCc2ccccc2)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4
InChIInChI=1S/C34H34N4O3/c1-2-38-30-16-27-26-15-9-14-25-18-35-37-31(25)32(26)36-29(27)17-28(30)34(33(38)39,21-40-19-23-10-5-3-6-11-23)22-41-20-24-12-7-4-8-13-24/h3-8,10-13,16-18,36H,2,9,14-15,19-22H2,1H3,(H,35,37)
InChIKeyPLQNEVYGRDEUBA-UHFFFAOYSA-N
XLogP6.08
TPSA83.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-7,7-bis(phenylmethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
The IUPAC name of 5-ethyl-7,7-bis(phenylmethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one (CID 135961368) is 5-ethyl-7,7-bis(phenylmethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one.
What is the SMILES notation for 5-ethyl-7,7-bis(phenylmethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
The canonical SMILES for 5-ethyl-7,7-bis(phenylmethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one is CCN1C(=O)C(COCc2ccccc2)(COCc2ccccc2)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.
What is the InChIKey of 5-ethyl-7,7-bis(phenylmethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
The InChIKey is PLQNEVYGRDEUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O3/c1-2-38-30-16-27-26-15-9-14-25-18-35-37-31(25)32(26)36-29(27)17-28(30)34(33(38)39,21-40-19-23-10-5-3-6-11-23)22-41-20-24-12-7-4-8-13-24/h3-8,10-13,16-18,36H,2,9,14-15,19-22H2,1H3,(H,35,37).
What are the key properties of 5-ethyl-7,7-bis(phenylmethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
5-ethyl-7,7-bis(phenylmethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one has a molecular weight of 546.67 g/mol, XLogP of 6.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-7,7-bis(phenylmethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one is sourced from PubChem (CID 135961368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).