1'-[3-(1,5-dimethylpyrazol-4-yl)propanoyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one

C27H38N4O3 — CID 110062821

IUPAC1'-[3-(1,5-dimethylpyrazol-4-yl)propanoyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
SMILESCc1c(CCC(=O)N2CCCC3(CCCCc4ccccc4OCCN(C)C3=O)C2)cnn1C
InChIInChI=1S/C27H38N4O3/c1-21-23(19-28-30(21)3)12-13-25(32)31-16-8-15-27(20-31)14-7-6-10-22-9-4-5-11-24(22)34-18-17-29(2)26(27)33/h4-5,9,11,19H,6-8,10,12-18,20H2,1-3H3
InChIKeyPMAGRTFZMPNZIH-UHFFFAOYSA-N
MW466.63 g/mol
LogP3.53
Rot. Bonds3

About 1'-[3-(1,5-dimethylpyrazol-4-yl)propanoyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one

1'-[3-(1,5-dimethylpyrazol-4-yl)propanoyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one (PubChem CID 110062821) has the molecular formula C27H38N4O3 and a molecular weight of 466.63 g/mol. Its IUPAC name is 1'-[3-(1,5-dimethylpyrazol-4-yl)propanoyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one.

Molecular Properties

Compound Name1'-[3-(1,5-dimethylpyrazol-4-yl)propanoyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
PubChem CID110062821
Molecular FormulaC27H38N4O3
Molecular Weight466.63 g/mol
Exact Mass466.29
IUPAC Name1'-[3-(1,5-dimethylpyrazol-4-yl)propanoyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
SMILESCc1c(CCC(=O)N2CCCC3(CCCCc4ccccc4OCCN(C)C3=O)C2)cnn1C
InChIInChI=1S/C27H38N4O3/c1-21-23(19-28-30(21)3)12-13-25(32)31-16-8-15-27(20-31)14-7-6-10-22-9-4-5-11-24(22)34-18-17-29(2)26(27)33/h4-5,9,11,19H,6-8,10,12-18,20H2,1-3H3
InChIKeyPMAGRTFZMPNZIH-UHFFFAOYSA-N
XLogP3.53
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1'-[3-(1,5-dimethylpyrazol-4-yl)propanoyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one with MolForge

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Related Compounds

5-methyl-1'-[2-(2-methylphenyl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
CID 133071862
5-methyl-1'-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
CID 133069717
5-methyl-1'-(5-methyl-1,3-oxazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
CID 133069735
1'-[2-(2-fluorophenoxy)acetyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
CID 133067679
5-(5-methyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-5-oxopentanoic acid
CID 110072277
1'-[4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanoyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 110062926
5-methyl-1'-[3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 110062924
5-methyl-1'-(2-methylpropanoyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 110065249
1'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
CID 133069399
5-methyl-1'-[2-(1,2,4-triazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133071197
1'-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133070843
1'-[5-(1H-benzimidazol-2-yl)pentanoyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133066920

Frequently Asked Questions

What is the IUPAC name of 1'-[3-(1,5-dimethylpyrazol-4-yl)propanoyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one?
The IUPAC name of 1'-[3-(1,5-dimethylpyrazol-4-yl)propanoyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one (CID 110062821) is 1'-[3-(1,5-dimethylpyrazol-4-yl)propanoyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one.
What is the SMILES notation for 1'-[3-(1,5-dimethylpyrazol-4-yl)propanoyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one?
The canonical SMILES for 1'-[3-(1,5-dimethylpyrazol-4-yl)propanoyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one is Cc1c(CCC(=O)N2CCCC3(CCCCc4ccccc4OCCN(C)C3=O)C2)cnn1C.
What is the InChIKey of 1'-[3-(1,5-dimethylpyrazol-4-yl)propanoyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one?
The InChIKey is PMAGRTFZMPNZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O3/c1-21-23(19-28-30(21)3)12-13-25(32)31-16-8-15-27(20-31)14-7-6-10-22-9-4-5-11-24(22)34-18-17-29(2)26(27)33/h4-5,9,11,19H,6-8,10,12-18,20H2,1-3H3.
What are the key properties of 1'-[3-(1,5-dimethylpyrazol-4-yl)propanoyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one?
1'-[3-(1,5-dimethylpyrazol-4-yl)propanoyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one has a molecular weight of 466.63 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-(1,5-dimethylpyrazol-4-yl)propanoyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one is sourced from PubChem (CID 110062821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).