15-methyl-12-(4-pyrazol-1-ylbutanoyl)-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one

C31H33N5O3 — CID 110065973

IUPAC15-methyl-12-(4-pyrazol-1-ylbutanoyl)-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one
SMILESCN1CCN(C(=O)CCCn2cccn2)CCOc2ccc(-c3cccnc3)cc2Cc2cccc(c2)C1=O
InChIInChI=1S/C31H33N5O3/c1-34-16-17-35(30(37)9-4-14-36-15-5-13-33-36)18-19-39-29-11-10-25(27-8-3-12-32-23-27)22-28(29)21-24-6-2-7-26(20-24)31(34)38/h2-3,5-8,10-13,15,20,22-23H,4,9,14,16-19,21H2,1H3
InChIKeyWPIFDPLBYYOXNO-UHFFFAOYSA-N
MW523.64 g/mol
LogP4.31
Rot. Bonds5

About 15-methyl-12-(4-pyrazol-1-ylbutanoyl)-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one

15-methyl-12-(4-pyrazol-1-ylbutanoyl)-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one (PubChem CID 110065973) has the molecular formula C31H33N5O3 and a molecular weight of 523.64 g/mol. Its IUPAC name is 15-methyl-12-(4-pyrazol-1-ylbutanoyl)-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one.

Molecular Properties

Compound Name15-methyl-12-(4-pyrazol-1-ylbutanoyl)-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one
PubChem CID110065973
Molecular FormulaC31H33N5O3
Molecular Weight523.64 g/mol
Exact Mass523.26
IUPAC Name15-methyl-12-(4-pyrazol-1-ylbutanoyl)-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one
SMILESCN1CCN(C(=O)CCCn2cccn2)CCOc2ccc(-c3cccnc3)cc2Cc2cccc(c2)C1=O
InChIInChI=1S/C31H33N5O3/c1-34-16-17-35(30(37)9-4-14-36-15-5-13-33-36)18-19-39-29-11-10-25(27-8-3-12-32-23-27)22-28(29)21-24-6-2-7-26(20-24)31(34)38/h2-3,5-8,10-13,15,20,22-23H,4,9,14,16-19,21H2,1H3
InChIKeyWPIFDPLBYYOXNO-UHFFFAOYSA-N
XLogP4.31
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 15-methyl-12-(4-pyrazol-1-ylbutanoyl)-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one?
The IUPAC name of 15-methyl-12-(4-pyrazol-1-ylbutanoyl)-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one (CID 110065973) is 15-methyl-12-(4-pyrazol-1-ylbutanoyl)-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one.
What is the SMILES notation for 15-methyl-12-(4-pyrazol-1-ylbutanoyl)-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one?
The canonical SMILES for 15-methyl-12-(4-pyrazol-1-ylbutanoyl)-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one is CN1CCN(C(=O)CCCn2cccn2)CCOc2ccc(-c3cccnc3)cc2Cc2cccc(c2)C1=O.
What is the InChIKey of 15-methyl-12-(4-pyrazol-1-ylbutanoyl)-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one?
The InChIKey is WPIFDPLBYYOXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O3/c1-34-16-17-35(30(37)9-4-14-36-15-5-13-33-36)18-19-39-29-11-10-25(27-8-3-12-32-23-27)22-28(29)21-24-6-2-7-26(20-24)31(34)38/h2-3,5-8,10-13,15,20,22-23H,4,9,14,16-19,21H2,1H3.
What are the key properties of 15-methyl-12-(4-pyrazol-1-ylbutanoyl)-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one?
15-methyl-12-(4-pyrazol-1-ylbutanoyl)-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one has a molecular weight of 523.64 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-methyl-12-(4-pyrazol-1-ylbutanoyl)-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one is sourced from PubChem (CID 110065973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).