N-[4-[[(1S,2S)-2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclopropyl]methyl]-9-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]acetamide

C27H34Cl2N4O3 — CID 58098214

IUPACN-[4-[[(1S,2S)-2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclopropyl]methyl]-9-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]acetamide
SMILESCC(=O)NC1C(C)C2CC1C1C(=O)N(C[C@H]3C[C@@H]3CN3CCN(c4cccc(Cl)c4Cl)CC3)C(=O)C21
InChIInChI=1S/C27H34Cl2N4O3/c1-14-18-11-19(25(14)30-15(2)34)23-22(18)26(35)33(27(23)36)13-17-10-16(17)12-31-6-8-32(9-7-31)21-5-3-4-20(28)24(21)29/h3-5,14,16-19,22-23,25H,6-13H2,1-2H3,(H,30,34)/t14?,16-,17-,18?,19?,22?,23?,25?/m1/s1
InChIKeyZTGXMTUPBDKNGA-IGTDXRLMSA-N
MW533.50 g/mol
LogP3.14
Rot. Bonds6

About N-[4-[[(1S,2S)-2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclopropyl]methyl]-9-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]acetamide

N-[4-[[(1S,2S)-2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclopropyl]methyl]-9-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]acetamide (PubChem CID 58098214) has the molecular formula C27H34Cl2N4O3 and a molecular weight of 533.50 g/mol. Its IUPAC name is N-[4-[[(1S,2S)-2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclopropyl]methyl]-9-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]acetamide.

Molecular Properties

Compound NameN-[4-[[(1S,2S)-2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclopropyl]methyl]-9-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]acetamide
PubChem CID58098214
Molecular FormulaC27H34Cl2N4O3
Molecular Weight533.50 g/mol
Exact Mass532.20
IUPAC NameN-[4-[[(1S,2S)-2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclopropyl]methyl]-9-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]acetamide
SMILESCC(=O)NC1C(C)C2CC1C1C(=O)N(C[C@H]3C[C@@H]3CN3CCN(c4cccc(Cl)c4Cl)CC3)C(=O)C21
InChIInChI=1S/C27H34Cl2N4O3/c1-14-18-11-19(25(14)30-15(2)34)23-22(18)26(35)33(27(23)36)13-17-10-16(17)12-31-6-8-32(9-7-31)21-5-3-4-20(28)24(21)29/h3-5,14,16-19,22-23,25H,6-13H2,1-2H3,(H,30,34)/t14?,16-,17-,18?,19?,22?,23?,25?/m1/s1
InChIKeyZTGXMTUPBDKNGA-IGTDXRLMSA-N
XLogP3.14
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.50
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[4-[[(1S,2S)-2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclopropyl]methyl]-9-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]acetamide with MolForge

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Related Compounds

4-[[(1S,2S)-2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclopropyl]methyl]-8-hydroxy-9-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 58097973
N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]acetamide
CID 59671452
1-(2,3-dichlorophenyl)-4-[[(1S,2S)-2-phenylcyclopropyl]methyl]piperazine
CID 10761040
tert-butyl N-[4-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclohexyl]carbamate
CID 72736382
3-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1-ethyl-1-methylurea
CID 154663105
2-[5-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]isoindole-1,3-dione
CID 155034814
methyl 4-(2,3-dichlorophenyl)piperazine-1-carboxylate
CID 113080518
1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride
CID 141198642
1-(2,3-dichlorophenyl)-4-hexylpiperazine
CID 155107965
N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-methylpropanamide;hydrochloride
CID 162319855
[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]urea
CID 11200383
2-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione
CID 11774742

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1S,2S)-2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclopropyl]methyl]-9-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]acetamide?
The IUPAC name of N-[4-[[(1S,2S)-2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclopropyl]methyl]-9-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]acetamide (CID 58098214) is N-[4-[[(1S,2S)-2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclopropyl]methyl]-9-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]acetamide.
What is the SMILES notation for N-[4-[[(1S,2S)-2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclopropyl]methyl]-9-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]acetamide?
The canonical SMILES for N-[4-[[(1S,2S)-2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclopropyl]methyl]-9-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]acetamide is CC(=O)NC1C(C)C2CC1C1C(=O)N(C[C@H]3C[C@@H]3CN3CCN(c4cccc(Cl)c4Cl)CC3)C(=O)C21.
What is the InChIKey of N-[4-[[(1S,2S)-2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclopropyl]methyl]-9-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]acetamide?
The InChIKey is ZTGXMTUPBDKNGA-IGTDXRLMSA-N. The full InChI is InChI=1S/C27H34Cl2N4O3/c1-14-18-11-19(25(14)30-15(2)34)23-22(18)26(35)33(27(23)36)13-17-10-16(17)12-31-6-8-32(9-7-31)21-5-3-4-20(28)24(21)29/h3-5,14,16-19,22-23,25H,6-13H2,1-2H3,(H,30,34)/t14?,16-,17-,18?,19?,22?,23?,25?/m1/s1.
What are the key properties of N-[4-[[(1S,2S)-2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclopropyl]methyl]-9-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]acetamide?
N-[4-[[(1S,2S)-2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclopropyl]methyl]-9-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]acetamide has a molecular weight of 533.50 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(1S,2S)-2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclopropyl]methyl]-9-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]acetamide is sourced from PubChem (CID 58098214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).