3,5-dichloro-N-[(2Z)-2-methoxyimino-5-[4-[2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-1-yl]piperidin-1-yl]-3-phenylpentyl]-N-methylbenzamide

C35H46Cl2N6O4 — CID 10190142

IUPAC3,5-dichloro-N-[(2Z)-2-methoxyimino-5-[4-[2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-1-yl]piperidin-1-yl]-3-phenylpentyl]-N-methylbenzamide
SMILESCO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(N2CCCN(CC(=O)N3CCCC3)C2=O)CC1)c1ccccc1
InChIInChI=1S/C35H46Cl2N6O4/c1-39(34(45)27-21-28(36)23-29(37)22-27)24-32(38-47-2)31(26-9-4-3-5-10-26)13-20-40-18-11-30(12-19-40)43-17-8-16-42(35(43)46)25-33(44)41-14-6-7-15-41/h3-5,9-10,21-23,30-31H,6-8,11-20,24-25H2,1-2H3/b38-32+
InChIKeyLODIYSARLAGNCC-WAQNPYFYSA-N
MW685.70 g/mol
LogP5.46
Rot. Bonds12

About 3,5-dichloro-N-[(2Z)-2-methoxyimino-5-[4-[2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-1-yl]piperidin-1-yl]-3-phenylpentyl]-N-methylbenzamide

3,5-dichloro-N-[(2Z)-2-methoxyimino-5-[4-[2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-1-yl]piperidin-1-yl]-3-phenylpentyl]-N-methylbenzamide (PubChem CID 10190142) has the molecular formula C35H46Cl2N6O4 and a molecular weight of 685.70 g/mol. Its IUPAC name is 3,5-dichloro-N-[(2Z)-2-methoxyimino-5-[4-[2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-1-yl]piperidin-1-yl]-3-phenylpentyl]-N-methylbenzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[(2Z)-2-methoxyimino-5-[4-[2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-1-yl]piperidin-1-yl]-3-phenylpentyl]-N-methylbenzamide
PubChem CID10190142
Molecular FormulaC35H46Cl2N6O4
Molecular Weight685.70 g/mol
Exact Mass684.30
IUPAC Name3,5-dichloro-N-[(2Z)-2-methoxyimino-5-[4-[2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-1-yl]piperidin-1-yl]-3-phenylpentyl]-N-methylbenzamide
SMILESCO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(N2CCCN(CC(=O)N3CCCC3)C2=O)CC1)c1ccccc1
InChIInChI=1S/C35H46Cl2N6O4/c1-39(34(45)27-21-28(36)23-29(37)22-27)24-32(38-47-2)31(26-9-4-3-5-10-26)13-20-40-18-11-30(12-19-40)43-17-8-16-42(35(43)46)25-33(44)41-14-6-7-15-41/h3-5,9-10,21-23,30-31H,6-8,11-20,24-25H2,1-2H3/b38-32+
InChIKeyLODIYSARLAGNCC-WAQNPYFYSA-N
XLogP5.46
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.70
LogP ≤ 55.46
H-Bond Donors ≤ 50
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-[(2Z)-2-methoxyimino-5-[4-[2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-1-yl]piperidin-1-yl]-3-phenylpentyl]-N-methylbenzamide?
The IUPAC name of 3,5-dichloro-N-[(2Z)-2-methoxyimino-5-[4-[2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-1-yl]piperidin-1-yl]-3-phenylpentyl]-N-methylbenzamide (CID 10190142) is 3,5-dichloro-N-[(2Z)-2-methoxyimino-5-[4-[2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-1-yl]piperidin-1-yl]-3-phenylpentyl]-N-methylbenzamide.
What is the SMILES notation for 3,5-dichloro-N-[(2Z)-2-methoxyimino-5-[4-[2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-1-yl]piperidin-1-yl]-3-phenylpentyl]-N-methylbenzamide?
The canonical SMILES for 3,5-dichloro-N-[(2Z)-2-methoxyimino-5-[4-[2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-1-yl]piperidin-1-yl]-3-phenylpentyl]-N-methylbenzamide is CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(N2CCCN(CC(=O)N3CCCC3)C2=O)CC1)c1ccccc1.
What is the InChIKey of 3,5-dichloro-N-[(2Z)-2-methoxyimino-5-[4-[2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-1-yl]piperidin-1-yl]-3-phenylpentyl]-N-methylbenzamide?
The InChIKey is LODIYSARLAGNCC-WAQNPYFYSA-N. The full InChI is InChI=1S/C35H46Cl2N6O4/c1-39(34(45)27-21-28(36)23-29(37)22-27)24-32(38-47-2)31(26-9-4-3-5-10-26)13-20-40-18-11-30(12-19-40)43-17-8-16-42(35(43)46)25-33(44)41-14-6-7-15-41/h3-5,9-10,21-23,30-31H,6-8,11-20,24-25H2,1-2H3/b38-32+.
What are the key properties of 3,5-dichloro-N-[(2Z)-2-methoxyimino-5-[4-[2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-1-yl]piperidin-1-yl]-3-phenylpentyl]-N-methylbenzamide?
3,5-dichloro-N-[(2Z)-2-methoxyimino-5-[4-[2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-1-yl]piperidin-1-yl]-3-phenylpentyl]-N-methylbenzamide has a molecular weight of 685.70 g/mol, XLogP of 5.46, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[(2Z)-2-methoxyimino-5-[4-[2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-1-yl]piperidin-1-yl]-3-phenylpentyl]-N-methylbenzamide is sourced from PubChem (CID 10190142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).