6-chloro-12-[3-(2-methylimidazol-1-yl)propanoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one

C26H29ClN4O4 — CID 133073616

IUPAC6-chloro-12-[3-(2-methylimidazol-1-yl)propanoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one
SMILESCc1nccn1CCC(=O)N1CCCCCOc2ccccc2Oc2ccc(Cl)cc2NC(=O)C1
InChIInChI=1S/C26H29ClN4O4/c1-19-28-12-15-30(19)14-11-26(33)31-13-5-2-6-16-34-23-7-3-4-8-24(23)35-22-10-9-20(27)17-21(22)29-25(32)18-31/h3-4,7-10,12,15,17H,2,5-6,11,13-14,16,18H2,1H3,(H,29,32)
InChIKeyRHYDHNGTUMMFPE-UHFFFAOYSA-N
MW497.00 g/mol
LogP5.06
Rot. Bonds3

About 6-chloro-12-[3-(2-methylimidazol-1-yl)propanoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one

6-chloro-12-[3-(2-methylimidazol-1-yl)propanoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one (PubChem CID 133073616) has the molecular formula C26H29ClN4O4 and a molecular weight of 497.00 g/mol. Its IUPAC name is 6-chloro-12-[3-(2-methylimidazol-1-yl)propanoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one.

Molecular Properties

Compound Name6-chloro-12-[3-(2-methylimidazol-1-yl)propanoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one
PubChem CID133073616
Molecular FormulaC26H29ClN4O4
Molecular Weight497.00 g/mol
Exact Mass496.19
IUPAC Name6-chloro-12-[3-(2-methylimidazol-1-yl)propanoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one
SMILESCc1nccn1CCC(=O)N1CCCCCOc2ccccc2Oc2ccc(Cl)cc2NC(=O)C1
InChIInChI=1S/C26H29ClN4O4/c1-19-28-12-15-30(19)14-11-26(33)31-13-5-2-6-16-34-23-7-3-4-8-24(23)35-22-10-9-20(27)17-21(22)29-25(32)18-31/h3-4,7-10,12,15,17H,2,5-6,11,13-14,16,18H2,1H3,(H,29,32)
InChIKeyRHYDHNGTUMMFPE-UHFFFAOYSA-N
XLogP5.06
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.00
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-chloro-12-[3-(2-methylimidazol-1-yl)propanoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-12-[3-(2-methylimidazol-1-yl)propanoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one?
The IUPAC name of 6-chloro-12-[3-(2-methylimidazol-1-yl)propanoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one (CID 133073616) is 6-chloro-12-[3-(2-methylimidazol-1-yl)propanoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one.
What is the SMILES notation for 6-chloro-12-[3-(2-methylimidazol-1-yl)propanoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one?
The canonical SMILES for 6-chloro-12-[3-(2-methylimidazol-1-yl)propanoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one is Cc1nccn1CCC(=O)N1CCCCCOc2ccccc2Oc2ccc(Cl)cc2NC(=O)C1.
What is the InChIKey of 6-chloro-12-[3-(2-methylimidazol-1-yl)propanoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one?
The InChIKey is RHYDHNGTUMMFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O4/c1-19-28-12-15-30(19)14-11-26(33)31-13-5-2-6-16-34-23-7-3-4-8-24(23)35-22-10-9-20(27)17-21(22)29-25(32)18-31/h3-4,7-10,12,15,17H,2,5-6,11,13-14,16,18H2,1H3,(H,29,32).
What are the key properties of 6-chloro-12-[3-(2-methylimidazol-1-yl)propanoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one?
6-chloro-12-[3-(2-methylimidazol-1-yl)propanoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one has a molecular weight of 497.00 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-12-[3-(2-methylimidazol-1-yl)propanoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one is sourced from PubChem (CID 133073616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).