1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[9-[3-(hydroxymethyl)-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone

C32H43N5O4 — CID 167307168

IUPAC1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[9-[3-(hydroxymethyl)-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone
SMILESCc1cccc(N2CCN(C(=O)Cn3nc(C(=O)N4CCC5(CC4)COC(CO)C5)c4c3CC3C(C)C43)CC2)c1C
InChIInChI=1S/C32H43N5O4/c1-20-5-4-6-25(21(20)2)34-11-13-35(14-12-34)27(39)17-37-26-15-24-22(3)28(24)29(26)30(33-37)31(40)36-9-7-32(8-10-36)16-23(18-38)41-19-32/h4-6,22-24,28,38H,7-19H2,1-3H3
InChIKeyBDEHODQMPSWEAA-UHFFFAOYSA-N
MW561.73 g/mol
LogP2.76
Rot. Bonds5

About 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[9-[3-(hydroxymethyl)-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[9-[3-(hydroxymethyl)-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone (PubChem CID 167307168) has the molecular formula C32H43N5O4 and a molecular weight of 561.73 g/mol. Its IUPAC name is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[9-[3-(hydroxymethyl)-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[9-[3-(hydroxymethyl)-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone
PubChem CID167307168
Molecular FormulaC32H43N5O4
Molecular Weight561.73 g/mol
Exact Mass561.33
IUPAC Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[9-[3-(hydroxymethyl)-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone
SMILESCc1cccc(N2CCN(C(=O)Cn3nc(C(=O)N4CCC5(CC4)COC(CO)C5)c4c3CC3C(C)C43)CC2)c1C
InChIInChI=1S/C32H43N5O4/c1-20-5-4-6-25(21(20)2)34-11-13-35(14-12-34)27(39)17-37-26-15-24-22(3)28(24)29(26)30(33-37)31(40)36-9-7-32(8-10-36)16-23(18-38)41-19-32/h4-6,22-24,28,38H,7-19H2,1-3H3
InChIKeyBDEHODQMPSWEAA-UHFFFAOYSA-N
XLogP2.76
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.73
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[9-[3-(hydroxymethyl)-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[9-[3-(hydroxymethyl)-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone?
The IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[9-[3-(hydroxymethyl)-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone (CID 167307168) is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[9-[3-(hydroxymethyl)-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone.
What is the SMILES notation for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[9-[3-(hydroxymethyl)-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone?
The canonical SMILES for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[9-[3-(hydroxymethyl)-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone is Cc1cccc(N2CCN(C(=O)Cn3nc(C(=O)N4CCC5(CC4)COC(CO)C5)c4c3CC3C(C)C43)CC2)c1C.
What is the InChIKey of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[9-[3-(hydroxymethyl)-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone?
The InChIKey is BDEHODQMPSWEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N5O4/c1-20-5-4-6-25(21(20)2)34-11-13-35(14-12-34)27(39)17-37-26-15-24-22(3)28(24)29(26)30(33-37)31(40)36-9-7-32(8-10-36)16-23(18-38)41-19-32/h4-6,22-24,28,38H,7-19H2,1-3H3.
What are the key properties of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[9-[3-(hydroxymethyl)-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone?
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[9-[3-(hydroxymethyl)-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone has a molecular weight of 561.73 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[9-[3-(hydroxymethyl)-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone is sourced from PubChem (CID 167307168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).