5-(1H-benzimidazol-2-yl)-1-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)pentan-1-one

C29H32N4O3 — CID 133066097

IUPAC5-(1H-benzimidazol-2-yl)-1-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)pentan-1-one
SMILESO=C(CCCCc1nc2ccccc2[nH]1)N1CCCCCOc2ccccc2Oc2ncccc2C1
InChIInChI=1S/C29H32N4O3/c34-28(17-7-6-16-27-31-23-12-2-3-13-24(23)32-27)33-19-8-1-9-20-35-25-14-4-5-15-26(25)36-29-22(21-33)11-10-18-30-29/h2-5,10-15,18H,1,6-9,16-17,19-21H2,(H,31,32)
InChIKeyKDCVDJKJEZKMQT-UHFFFAOYSA-N
MW484.60 g/mol
LogP6.05
Rot. Bonds5

About 5-(1H-benzimidazol-2-yl)-1-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)pentan-1-one

5-(1H-benzimidazol-2-yl)-1-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)pentan-1-one (PubChem CID 133066097) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is 5-(1H-benzimidazol-2-yl)-1-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)pentan-1-one.

Molecular Properties

Compound Name5-(1H-benzimidazol-2-yl)-1-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)pentan-1-one
PubChem CID133066097
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC Name5-(1H-benzimidazol-2-yl)-1-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)pentan-1-one
SMILESO=C(CCCCc1nc2ccccc2[nH]1)N1CCCCCOc2ccccc2Oc2ncccc2C1
InChIInChI=1S/C29H32N4O3/c34-28(17-7-6-16-27-31-23-12-2-3-13-24(23)32-27)33-19-8-1-9-20-35-25-14-4-5-15-26(25)36-29-22(21-33)11-10-18-30-29/h2-5,10-15,18H,1,6-9,16-17,19-21H2,(H,31,32)
InChIKeyKDCVDJKJEZKMQT-UHFFFAOYSA-N
XLogP6.05
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(1H-benzimidazol-2-yl)-1-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)pentan-1-one with MolForge

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Related Compounds

4-(benzenesulfonyl)-1-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)butan-1-one
CID 110065363
1-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-3-(oxolan-2-yl)propan-1-one
CID 110069903
1-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 133067939
3-(1H-benzimidazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 18145539
2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl-(5-methylpyrazin-2-yl)methanone
CID 110071930
1'-[5-(1H-benzimidazol-2-yl)pentanoyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133066920
1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)propan-1-one
CID 110069082
1-[4-(1H-benzimidazol-2-yl)butanoyl]piperidine-3-carboxylic acid
CID 167903187
2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 110071108
4-(1H-benzimidazol-2-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 46411465
3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)propan-1-one
CID 110069023
2-[2-[4-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)piperidin-1-yl]-2-oxoethoxy]acetic acid
CID 110071570

Frequently Asked Questions

What is the IUPAC name of 5-(1H-benzimidazol-2-yl)-1-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)pentan-1-one?
The IUPAC name of 5-(1H-benzimidazol-2-yl)-1-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)pentan-1-one (CID 133066097) is 5-(1H-benzimidazol-2-yl)-1-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)pentan-1-one.
What is the SMILES notation for 5-(1H-benzimidazol-2-yl)-1-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)pentan-1-one?
The canonical SMILES for 5-(1H-benzimidazol-2-yl)-1-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)pentan-1-one is O=C(CCCCc1nc2ccccc2[nH]1)N1CCCCCOc2ccccc2Oc2ncccc2C1.
What is the InChIKey of 5-(1H-benzimidazol-2-yl)-1-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)pentan-1-one?
The InChIKey is KDCVDJKJEZKMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3/c34-28(17-7-6-16-27-31-23-12-2-3-13-24(23)32-27)33-19-8-1-9-20-35-25-14-4-5-15-26(25)36-29-22(21-33)11-10-18-30-29/h2-5,10-15,18H,1,6-9,16-17,19-21H2,(H,31,32).
What are the key properties of 5-(1H-benzimidazol-2-yl)-1-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)pentan-1-one?
5-(1H-benzimidazol-2-yl)-1-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)pentan-1-one has a molecular weight of 484.60 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-benzimidazol-2-yl)-1-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)pentan-1-one is sourced from PubChem (CID 133066097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).