3,5-dichloro-N-[(2E)-3-(3,4-dichlorophenyl)-2-methoxyimino-5-[4-[(3S)-3-methyl-2,5-dioxopiperazin-1-yl]piperidin-1-yl]pentyl]-N-methylbenzamide

C30H35Cl4N5O4 — CID 90900312

IUPAC3,5-dichloro-N-[(2E)-3-(3,4-dichlorophenyl)-2-methoxyimino-5-[4-[(3S)-3-methyl-2,5-dioxopiperazin-1-yl]piperidin-1-yl]pentyl]-N-methylbenzamide
SMILESCO/N=C(/CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(N2CC(=O)N[C@@H](C)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H35Cl4N5O4/c1-18-29(41)39(17-28(40)35-18)23-6-9-38(10-7-23)11-8-24(19-4-5-25(33)26(34)14-19)27(36-43-3)16-37(2)30(42)20-12-21(31)15-22(32)13-20/h4-5,12-15,18,23-24H,6-11,16-17H2,1-3H3,(H,35,40)/b36-27-/t18-,24?/m0/s1
InChIKeySCASLNUBDFNRBG-KLXRAMEPSA-N
MW671.45 g/mol
LogP5.36
Rot. Bonds10

About 3,5-dichloro-N-[(2E)-3-(3,4-dichlorophenyl)-2-methoxyimino-5-[4-[(3S)-3-methyl-2,5-dioxopiperazin-1-yl]piperidin-1-yl]pentyl]-N-methylbenzamide

3,5-dichloro-N-[(2E)-3-(3,4-dichlorophenyl)-2-methoxyimino-5-[4-[(3S)-3-methyl-2,5-dioxopiperazin-1-yl]piperidin-1-yl]pentyl]-N-methylbenzamide (PubChem CID 90900312) has the molecular formula C30H35Cl4N5O4 and a molecular weight of 671.45 g/mol. Its IUPAC name is 3,5-dichloro-N-[(2E)-3-(3,4-dichlorophenyl)-2-methoxyimino-5-[4-[(3S)-3-methyl-2,5-dioxopiperazin-1-yl]piperidin-1-yl]pentyl]-N-methylbenzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[(2E)-3-(3,4-dichlorophenyl)-2-methoxyimino-5-[4-[(3S)-3-methyl-2,5-dioxopiperazin-1-yl]piperidin-1-yl]pentyl]-N-methylbenzamide
PubChem CID90900312
Molecular FormulaC30H35Cl4N5O4
Molecular Weight671.45 g/mol
Exact Mass669.14
IUPAC Name3,5-dichloro-N-[(2E)-3-(3,4-dichlorophenyl)-2-methoxyimino-5-[4-[(3S)-3-methyl-2,5-dioxopiperazin-1-yl]piperidin-1-yl]pentyl]-N-methylbenzamide
SMILESCO/N=C(/CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(N2CC(=O)N[C@@H](C)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H35Cl4N5O4/c1-18-29(41)39(17-28(40)35-18)23-6-9-38(10-7-23)11-8-24(19-4-5-25(33)26(34)14-19)27(36-43-3)16-37(2)30(42)20-12-21(31)15-22(32)13-20/h4-5,12-15,18,23-24H,6-11,16-17H2,1-3H3,(H,35,40)/b36-27-/t18-,24?/m0/s1
InChIKeySCASLNUBDFNRBG-KLXRAMEPSA-N
XLogP5.36
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.45
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[(2E)-3-(3,4-dichlorophenyl)-2-methoxyimino-5-[4-[(3S)-3-methyl-2,5-dioxopiperazin-1-yl]piperidin-1-yl]pentyl]-N-methylbenzamide?
The IUPAC name of 3,5-dichloro-N-[(2E)-3-(3,4-dichlorophenyl)-2-methoxyimino-5-[4-[(3S)-3-methyl-2,5-dioxopiperazin-1-yl]piperidin-1-yl]pentyl]-N-methylbenzamide (CID 90900312) is 3,5-dichloro-N-[(2E)-3-(3,4-dichlorophenyl)-2-methoxyimino-5-[4-[(3S)-3-methyl-2,5-dioxopiperazin-1-yl]piperidin-1-yl]pentyl]-N-methylbenzamide.
What is the SMILES notation for 3,5-dichloro-N-[(2E)-3-(3,4-dichlorophenyl)-2-methoxyimino-5-[4-[(3S)-3-methyl-2,5-dioxopiperazin-1-yl]piperidin-1-yl]pentyl]-N-methylbenzamide?
The canonical SMILES for 3,5-dichloro-N-[(2E)-3-(3,4-dichlorophenyl)-2-methoxyimino-5-[4-[(3S)-3-methyl-2,5-dioxopiperazin-1-yl]piperidin-1-yl]pentyl]-N-methylbenzamide is CO/N=C(/CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(N2CC(=O)N[C@@H](C)C2=O)CC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-N-[(2E)-3-(3,4-dichlorophenyl)-2-methoxyimino-5-[4-[(3S)-3-methyl-2,5-dioxopiperazin-1-yl]piperidin-1-yl]pentyl]-N-methylbenzamide?
The InChIKey is SCASLNUBDFNRBG-KLXRAMEPSA-N. The full InChI is InChI=1S/C30H35Cl4N5O4/c1-18-29(41)39(17-28(40)35-18)23-6-9-38(10-7-23)11-8-24(19-4-5-25(33)26(34)14-19)27(36-43-3)16-37(2)30(42)20-12-21(31)15-22(32)13-20/h4-5,12-15,18,23-24H,6-11,16-17H2,1-3H3,(H,35,40)/b36-27-/t18-,24?/m0/s1.
What are the key properties of 3,5-dichloro-N-[(2E)-3-(3,4-dichlorophenyl)-2-methoxyimino-5-[4-[(3S)-3-methyl-2,5-dioxopiperazin-1-yl]piperidin-1-yl]pentyl]-N-methylbenzamide?
3,5-dichloro-N-[(2E)-3-(3,4-dichlorophenyl)-2-methoxyimino-5-[4-[(3S)-3-methyl-2,5-dioxopiperazin-1-yl]piperidin-1-yl]pentyl]-N-methylbenzamide has a molecular weight of 671.45 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[(2E)-3-(3,4-dichlorophenyl)-2-methoxyimino-5-[4-[(3S)-3-methyl-2,5-dioxopiperazin-1-yl]piperidin-1-yl]pentyl]-N-methylbenzamide is sourced from PubChem (CID 90900312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).