15-methyl-12-(1-propylpyrazole-3-carbonyl)-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 110065991

IUPAC15-methyl-12-(1-propylpyrazole-3-carbonyl)-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
SMILESCCCn1ccc(C(=O)N2CCOc3ccc(-c4cccnc4)cc3Cc3cccc(c3)C(=O)N(C)CC2)n1
InChIInChI=1S/C31H33N5O3/c1-3-13-36-14-11-28(33-36)31(38)35-16-15-34(2)30(37)25-7-4-6-23(19-25)20-27-21-24(26-8-5-12-32-22-26)9-10-29(27)39-18-17-35/h4-12,14,19,21-22H,3,13,15-18,20H2,1-2H3
InChIKeyMPHIIRCYBDQKNP-UHFFFAOYSA-N
MW523.64 g/mol
LogP4.55
Rot. Bonds4

About 15-methyl-12-(1-propylpyrazole-3-carbonyl)-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-(1-propylpyrazole-3-carbonyl)-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 110065991) has the molecular formula C31H33N5O3 and a molecular weight of 523.64 g/mol. Its IUPAC name is 15-methyl-12-(1-propylpyrazole-3-carbonyl)-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-(1-propylpyrazole-3-carbonyl)-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 CID110065991
Molecular FormulaC31H33N5O3
Molecular Weight523.64 g/mol
Exact Mass523.26
IUPAC Name15-methyl-12-(1-propylpyrazole-3-carbonyl)-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
SMILESCCCn1ccc(C(=O)N2CCOc3ccc(-c4cccnc4)cc3Cc3cccc(c3)C(=O)N(C)CC2)n1
InChIInChI=1S/C31H33N5O3/c1-3-13-36-14-11-28(33-36)31(38)35-16-15-34(2)30(37)25-7-4-6-23(19-25)20-27-21-24(26-8-5-12-32-22-26)9-10-29(27)39-18-17-35/h4-12,14,19,21-22H,3,13,15-18,20H2,1-2H3
InChIKeyMPHIIRCYBDQKNP-UHFFFAOYSA-N
XLogP4.55
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 15-methyl-12-(1-propylpyrazole-3-carbonyl)-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-(1-propylpyrazole-3-carbonyl)-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 110065991) is 15-methyl-12-(1-propylpyrazole-3-carbonyl)-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-(1-propylpyrazole-3-carbonyl)-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-(1-propylpyrazole-3-carbonyl)-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 CCCn1ccc(C(=O)N2CCOc3ccc(-c4cccnc4)cc3Cc3cccc(c3)C(=O)N(C)CC2)n1.
What is the InChIKey of 15-methyl-12-(1-propylpyrazole-3-carbonyl)-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 MPHIIRCYBDQKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O3/c1-3-13-36-14-11-28(33-36)31(38)35-16-15-34(2)30(37)25-7-4-6-23(19-25)20-27-21-24(26-8-5-12-32-22-26)9-10-29(27)39-18-17-35/h4-12,14,19,21-22H,3,13,15-18,20H2,1-2H3.
What are the key properties of 15-methyl-12-(1-propylpyrazole-3-carbonyl)-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-(1-propylpyrazole-3-carbonyl)-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 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-methyl-12-(1-propylpyrazole-3-carbonyl)-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 110065991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).