1'-[(3-methyl-1-propylpyrazol-4-yl)methyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one

C28H39N7O2 — CID 131920170

IUPAC1'-[(3-methyl-1-propylpyrazol-4-yl)methyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one
SMILESCCCn1cc(CN2CCC3(CC2)Cc2cn(nn2)CCCOc2ccc(cc2)CCNC3=O)c(C)n1
InChIInChI=1S/C28H39N7O2/c1-3-13-34-20-24(22(2)31-34)19-33-15-10-28(11-16-33)18-25-21-35(32-30-25)14-4-17-37-26-7-5-23(6-8-26)9-12-29-27(28)36/h5-8,20-21H,3-4,9-19H2,1-2H3,(H,29,36)
InChIKeyWLXXZGHOADFBMO-UHFFFAOYSA-N
MW505.67 g/mol
LogP3.16
Rot. Bonds4

About 1'-[(3-methyl-1-propylpyrazol-4-yl)methyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one

1'-[(3-methyl-1-propylpyrazol-4-yl)methyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one (PubChem CID 131920170) has the molecular formula C28H39N7O2 and a molecular weight of 505.67 g/mol. Its IUPAC name is 1'-[(3-methyl-1-propylpyrazol-4-yl)methyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one.

Molecular Properties

Compound Name1'-[(3-methyl-1-propylpyrazol-4-yl)methyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one
PubChem CID131920170
Molecular FormulaC28H39N7O2
Molecular Weight505.67 g/mol
Exact Mass505.32
IUPAC Name1'-[(3-methyl-1-propylpyrazol-4-yl)methyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one
SMILESCCCn1cc(CN2CCC3(CC2)Cc2cn(nn2)CCCOc2ccc(cc2)CCNC3=O)c(C)n1
InChIInChI=1S/C28H39N7O2/c1-3-13-34-20-24(22(2)31-34)19-33-15-10-28(11-16-33)18-25-21-35(32-30-25)14-4-17-37-26-7-5-23(6-8-26)9-12-29-27(28)36/h5-8,20-21H,3-4,9-19H2,1-2H3,(H,29,36)
InChIKeyWLXXZGHOADFBMO-UHFFFAOYSA-N
XLogP3.16
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.67
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1'-[(3-methyl-1-propylpyrazol-4-yl)methyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-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 1'-[(3-methyl-1-propylpyrazol-4-yl)methyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one?
The IUPAC name of 1'-[(3-methyl-1-propylpyrazol-4-yl)methyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one (CID 131920170) is 1'-[(3-methyl-1-propylpyrazol-4-yl)methyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one.
What is the SMILES notation for 1'-[(3-methyl-1-propylpyrazol-4-yl)methyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one?
The canonical SMILES for 1'-[(3-methyl-1-propylpyrazol-4-yl)methyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one is CCCn1cc(CN2CCC3(CC2)Cc2cn(nn2)CCCOc2ccc(cc2)CCNC3=O)c(C)n1.
What is the InChIKey of 1'-[(3-methyl-1-propylpyrazol-4-yl)methyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one?
The InChIKey is WLXXZGHOADFBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O2/c1-3-13-34-20-24(22(2)31-34)19-33-15-10-28(11-16-33)18-25-21-35(32-30-25)14-4-17-37-26-7-5-23(6-8-26)9-12-29-27(28)36/h5-8,20-21H,3-4,9-19H2,1-2H3,(H,29,36).
What are the key properties of 1'-[(3-methyl-1-propylpyrazol-4-yl)methyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one?
1'-[(3-methyl-1-propylpyrazol-4-yl)methyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one has a molecular weight of 505.67 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(3-methyl-1-propylpyrazol-4-yl)methyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one is sourced from PubChem (CID 131920170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).