2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide

C25H31N5O3 — CID 175657154

IUPAC2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide
SMILESCc1cc(CNC(=O)CN2CCCCCCOc3ccccc3Oc3ncccc3C2)n[nH]1
InChIInChI=1S/C25H31N5O3/c1-19-15-21(29-28-19)16-27-24(31)18-30-13-6-2-3-7-14-32-22-10-4-5-11-23(22)33-25-20(17-30)9-8-12-26-25/h4-5,8-12,15H,2-3,6-7,13-14,16-18H2,1H3,(H,27,31)(H,28,29)
InChIKeySKRQJUIEJPIZSN-UHFFFAOYSA-N
MW449.56 g/mol
LogP3.98
Rot. Bonds4

About 2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide

2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide (PubChem CID 175657154) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide
PubChem CID175657154
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide
SMILESCc1cc(CNC(=O)CN2CCCCCCOc3ccccc3Oc3ncccc3C2)n[nH]1
InChIInChI=1S/C25H31N5O3/c1-19-15-21(29-28-19)16-27-24(31)18-30-13-6-2-3-7-14-32-22-10-4-5-11-23(22)33-25-20(17-30)9-8-12-26-25/h4-5,8-12,15H,2-3,6-7,13-14,16-18H2,1H3,(H,27,31)(H,28,29)
InChIKeySKRQJUIEJPIZSN-UHFFFAOYSA-N
XLogP3.98
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide?
The IUPAC name of 2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide (CID 175657154) is 2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide.
What is the SMILES notation for 2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide?
The canonical SMILES for 2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide is Cc1cc(CNC(=O)CN2CCCCCCOc3ccccc3Oc3ncccc3C2)n[nH]1.
What is the InChIKey of 2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide?
The InChIKey is SKRQJUIEJPIZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-19-15-21(29-28-19)16-27-24(31)18-30-13-6-2-3-7-14-32-22-10-4-5-11-23(22)33-25-20(17-30)9-8-12-26-25/h4-5,8-12,15H,2-3,6-7,13-14,16-18H2,1H3,(H,27,31)(H,28,29).
What are the key properties of 2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide?
2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide has a molecular weight of 449.56 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide is sourced from PubChem (CID 175657154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).