N-[2-[1-(2,4-dichlorophenyl)-3-hydroxypropan-2-yl]-1,3-dioxoisoindol-5-yl]-3-methyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide

C33H41Cl2N5O3 — CID 22284991

IUPACN-[2-[1-(2,4-dichlorophenyl)-3-hydroxypropan-2-yl]-1,3-dioxoisoindol-5-yl]-3-methyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide
SMILESCC1CN(/C(=N\C2CC3CC(C2C)C3(C)C)Nc2ccc3c(c2)C(=O)N(C(CO)Cc2ccc(Cl)cc2Cl)C3=O)CCN1
InChIInChI=1S/C33H41Cl2N5O3/c1-18-16-39(10-9-36-18)32(38-29-13-21-12-27(19(29)2)33(21,3)4)37-23-7-8-25-26(15-23)31(43)40(30(25)42)24(17-41)11-20-5-6-22(34)14-28(20)35/h5-8,14-15,18-19,21,24,27,29,36,41H,9-13,16-17H2,1-4H3,(H,37,38)
InChIKeyOSEGLHGGGCCPAB-UHFFFAOYSA-N
MW626.63 g/mol
LogP5.33
Rot. Bonds6

About N-[2-[1-(2,4-dichlorophenyl)-3-hydroxypropan-2-yl]-1,3-dioxoisoindol-5-yl]-3-methyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide

N-[2-[1-(2,4-dichlorophenyl)-3-hydroxypropan-2-yl]-1,3-dioxoisoindol-5-yl]-3-methyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide (PubChem CID 22284991) has the molecular formula C33H41Cl2N5O3 and a molecular weight of 626.63 g/mol. Its IUPAC name is N-[2-[1-(2,4-dichlorophenyl)-3-hydroxypropan-2-yl]-1,3-dioxoisoindol-5-yl]-3-methyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-[1-(2,4-dichlorophenyl)-3-hydroxypropan-2-yl]-1,3-dioxoisoindol-5-yl]-3-methyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide
PubChem CID22284991
Molecular FormulaC33H41Cl2N5O3
Molecular Weight626.63 g/mol
Exact Mass625.26
IUPAC NameN-[2-[1-(2,4-dichlorophenyl)-3-hydroxypropan-2-yl]-1,3-dioxoisoindol-5-yl]-3-methyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide
SMILESCC1CN(/C(=N\C2CC3CC(C2C)C3(C)C)Nc2ccc3c(c2)C(=O)N(C(CO)Cc2ccc(Cl)cc2Cl)C3=O)CCN1
InChIInChI=1S/C33H41Cl2N5O3/c1-18-16-39(10-9-36-18)32(38-29-13-21-12-27(19(29)2)33(21,3)4)37-23-7-8-25-26(15-23)31(43)40(30(25)42)24(17-41)11-20-5-6-22(34)14-28(20)35/h5-8,14-15,18-19,21,24,27,29,36,41H,9-13,16-17H2,1-4H3,(H,37,38)
InChIKeyOSEGLHGGGCCPAB-UHFFFAOYSA-N
XLogP5.33
TPSA97.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.63
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(2,4-dichlorophenyl)-3-hydroxypropan-2-yl]-1,3-dioxoisoindol-5-yl]-3-methyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide?
The IUPAC name of N-[2-[1-(2,4-dichlorophenyl)-3-hydroxypropan-2-yl]-1,3-dioxoisoindol-5-yl]-3-methyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide (CID 22284991) is N-[2-[1-(2,4-dichlorophenyl)-3-hydroxypropan-2-yl]-1,3-dioxoisoindol-5-yl]-3-methyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-[2-[1-(2,4-dichlorophenyl)-3-hydroxypropan-2-yl]-1,3-dioxoisoindol-5-yl]-3-methyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide?
The canonical SMILES for N-[2-[1-(2,4-dichlorophenyl)-3-hydroxypropan-2-yl]-1,3-dioxoisoindol-5-yl]-3-methyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide is CC1CN(/C(=N\C2CC3CC(C2C)C3(C)C)Nc2ccc3c(c2)C(=O)N(C(CO)Cc2ccc(Cl)cc2Cl)C3=O)CCN1.
What is the InChIKey of N-[2-[1-(2,4-dichlorophenyl)-3-hydroxypropan-2-yl]-1,3-dioxoisoindol-5-yl]-3-methyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide?
The InChIKey is OSEGLHGGGCCPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41Cl2N5O3/c1-18-16-39(10-9-36-18)32(38-29-13-21-12-27(19(29)2)33(21,3)4)37-23-7-8-25-26(15-23)31(43)40(30(25)42)24(17-41)11-20-5-6-22(34)14-28(20)35/h5-8,14-15,18-19,21,24,27,29,36,41H,9-13,16-17H2,1-4H3,(H,37,38).
What are the key properties of N-[2-[1-(2,4-dichlorophenyl)-3-hydroxypropan-2-yl]-1,3-dioxoisoindol-5-yl]-3-methyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide?
N-[2-[1-(2,4-dichlorophenyl)-3-hydroxypropan-2-yl]-1,3-dioxoisoindol-5-yl]-3-methyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide has a molecular weight of 626.63 g/mol, XLogP of 5.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(2,4-dichlorophenyl)-3-hydroxypropan-2-yl]-1,3-dioxoisoindol-5-yl]-3-methyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide is sourced from PubChem (CID 22284991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).