6-chloro-12-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one

C34H39ClN4O4 — CID 110066530

IUPAC6-chloro-12-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one
SMILESCC(C)Oc1ccc(CN2CCCCCCOc3ccccc3Oc3ccc(Cl)cc3NC(=O)C2)cc1Cn1cccn1
InChIInChI=1S/C34H39ClN4O4/c1-25(2)42-30-14-12-26(20-27(30)23-39-18-9-16-36-39)22-38-17-7-3-4-8-19-41-32-10-5-6-11-33(32)43-31-15-13-28(35)21-29(31)37-34(40)24-38/h5-6,9-16,18,20-21,25H,3-4,7-8,17,19,22-24H2,1-2H3,(H,37,40)
InChIKeyGMIAGMUVYVMINX-UHFFFAOYSA-N
MW603.16 g/mol
LogP7.56
Rot. Bonds6

About 6-chloro-12-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one

6-chloro-12-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one (PubChem CID 110066530) has the molecular formula C34H39ClN4O4 and a molecular weight of 603.16 g/mol. Its IUPAC name is 6-chloro-12-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one.

Molecular Properties

Compound Name6-chloro-12-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one
PubChem CID110066530
Molecular FormulaC34H39ClN4O4
Molecular Weight603.16 g/mol
Exact Mass602.27
IUPAC Name6-chloro-12-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one
SMILESCC(C)Oc1ccc(CN2CCCCCCOc3ccccc3Oc3ccc(Cl)cc3NC(=O)C2)cc1Cn1cccn1
InChIInChI=1S/C34H39ClN4O4/c1-25(2)42-30-14-12-26(20-27(30)23-39-18-9-16-36-39)22-38-17-7-3-4-8-19-41-32-10-5-6-11-33(32)43-31-15-13-28(35)21-29(31)37-34(40)24-38/h5-6,9-16,18,20-21,25H,3-4,7-8,17,19,22-24H2,1-2H3,(H,37,40)
InChIKeyGMIAGMUVYVMINX-UHFFFAOYSA-N
XLogP7.56
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.16
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-chloro-12-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-12-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one?
The IUPAC name of 6-chloro-12-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one (CID 110066530) is 6-chloro-12-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one.
What is the SMILES notation for 6-chloro-12-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one?
The canonical SMILES for 6-chloro-12-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one is CC(C)Oc1ccc(CN2CCCCCCOc3ccccc3Oc3ccc(Cl)cc3NC(=O)C2)cc1Cn1cccn1.
What is the InChIKey of 6-chloro-12-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one?
The InChIKey is GMIAGMUVYVMINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClN4O4/c1-25(2)42-30-14-12-26(20-27(30)23-39-18-9-16-36-39)22-38-17-7-3-4-8-19-41-32-10-5-6-11-33(32)43-31-15-13-28(35)21-29(31)37-34(40)24-38/h5-6,9-16,18,20-21,25H,3-4,7-8,17,19,22-24H2,1-2H3,(H,37,40).
What are the key properties of 6-chloro-12-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one?
6-chloro-12-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one has a molecular weight of 603.16 g/mol, XLogP of 7.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-12-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one is sourced from PubChem (CID 110066530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).