8-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-12,12-dimethyl-2-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one

C32H41N7O2S — CID 153336166

IUPAC8-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-12,12-dimethyl-2-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one
SMILESCC1(C)CCC2CCCNc3cccc(n3)SNC(=O)c3ccc(-n4ccc(OCCC(C5CC5)C5CC5)n4)nc3N21
InChIInChI=1S/C32H41N7O2S/c1-32(2)17-14-23-5-4-18-33-26-6-3-7-29(34-26)42-37-31(40)25-12-13-27(35-30(25)39(23)32)38-19-15-28(36-38)41-20-16-24(21-8-9-21)22-10-11-22/h3,6-7,12-13,15,19,21-24H,4-5,8-11,14,16-18,20H2,1-2H3,(H,33,34)(H,37,40)
InChIKeyVQDFVNHXMIZMDD-UHFFFAOYSA-N
MW587.79 g/mol
LogP6.26
Rot. Bonds7

About 8-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-12,12-dimethyl-2-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one

8-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-12,12-dimethyl-2-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one (PubChem CID 153336166) has the molecular formula C32H41N7O2S and a molecular weight of 587.79 g/mol. Its IUPAC name is 8-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-12,12-dimethyl-2-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one.

Molecular Properties

Compound Name8-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-12,12-dimethyl-2-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one
PubChem CID153336166
Molecular FormulaC32H41N7O2S
Molecular Weight587.79 g/mol
Exact Mass587.30
IUPAC Name8-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-12,12-dimethyl-2-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one
SMILESCC1(C)CCC2CCCNc3cccc(n3)SNC(=O)c3ccc(-n4ccc(OCCC(C5CC5)C5CC5)n4)nc3N21
InChIInChI=1S/C32H41N7O2S/c1-32(2)17-14-23-5-4-18-33-26-6-3-7-29(34-26)42-37-31(40)25-12-13-27(35-30(25)39(23)32)38-19-15-28(36-38)41-20-16-24(21-8-9-21)22-10-11-22/h3,6-7,12-13,15,19,21-24H,4-5,8-11,14,16-18,20H2,1-2H3,(H,33,34)(H,37,40)
InChIKeyVQDFVNHXMIZMDD-UHFFFAOYSA-N
XLogP6.26
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.79
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 8-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-12,12-dimethyl-2-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-12,12-dimethyl-2-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one?
The IUPAC name of 8-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-12,12-dimethyl-2-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one (CID 153336166) is 8-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-12,12-dimethyl-2-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one.
What is the SMILES notation for 8-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-12,12-dimethyl-2-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one?
The canonical SMILES for 8-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-12,12-dimethyl-2-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one is CC1(C)CCC2CCCNc3cccc(n3)SNC(=O)c3ccc(-n4ccc(OCCC(C5CC5)C5CC5)n4)nc3N21.
What is the InChIKey of 8-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-12,12-dimethyl-2-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one?
The InChIKey is VQDFVNHXMIZMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N7O2S/c1-32(2)17-14-23-5-4-18-33-26-6-3-7-29(34-26)42-37-31(40)25-12-13-27(35-30(25)39(23)32)38-19-15-28(36-38)41-20-16-24(21-8-9-21)22-10-11-22/h3,6-7,12-13,15,19,21-24H,4-5,8-11,14,16-18,20H2,1-2H3,(H,33,34)(H,37,40).
What are the key properties of 8-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-12,12-dimethyl-2-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one?
8-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-12,12-dimethyl-2-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one has a molecular weight of 587.79 g/mol, XLogP of 6.26, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-12,12-dimethyl-2-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one is sourced from PubChem (CID 153336166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).