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

C34H40Cl2N6O3 — CID 10283075

IUPAC3,5-dichloro-N-[(2Z)-2-methoxyimino-5-[4-(2-oxo-3-pyridin-2-yl-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(c3ccccn3)C2=O)CC1)c1ccccc1
InChIInChI=1S/C34H40Cl2N6O3/c1-39(33(43)26-21-27(35)23-28(36)22-26)24-31(38-45-2)30(25-9-4-3-5-10-25)14-20-40-18-12-29(13-19-40)41-16-8-17-42(34(41)44)32-11-6-7-15-37-32/h3-7,9-11,15,21-23,29-30H,8,12-14,16-20,24H2,1-2H3/b38-31+
InChIKeyKZHYAMWEMGMFNE-KPITYXSVSA-N
MW651.64 g/mol
LogP6.43
Rot. Bonds11

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

3,5-dichloro-N-[(2Z)-2-methoxyimino-5-[4-(2-oxo-3-pyridin-2-yl-1,3-diazinan-1-yl)piperidin-1-yl]-3-phenylpentyl]-N-methylbenzamide (PubChem CID 10283075) has the molecular formula C34H40Cl2N6O3 and a molecular weight of 651.64 g/mol. Its IUPAC name is 3,5-dichloro-N-[(2Z)-2-methoxyimino-5-[4-(2-oxo-3-pyridin-2-yl-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-pyridin-2-yl-1,3-diazinan-1-yl)piperidin-1-yl]-3-phenylpentyl]-N-methylbenzamide
PubChem CID10283075
Molecular FormulaC34H40Cl2N6O3
Molecular Weight651.64 g/mol
Exact Mass650.25
IUPAC Name3,5-dichloro-N-[(2Z)-2-methoxyimino-5-[4-(2-oxo-3-pyridin-2-yl-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(c3ccccn3)C2=O)CC1)c1ccccc1
InChIInChI=1S/C34H40Cl2N6O3/c1-39(33(43)26-21-27(35)23-28(36)22-26)24-31(38-45-2)30(25-9-4-3-5-10-25)14-20-40-18-12-29(13-19-40)41-16-8-17-42(34(41)44)32-11-6-7-15-37-32/h3-7,9-11,15,21-23,29-30H,8,12-14,16-20,24H2,1-2H3/b38-31+
InChIKeyKZHYAMWEMGMFNE-KPITYXSVSA-N
XLogP6.43
TPSA81.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.64
LogP ≤ 56.43
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-pyridin-2-yl-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-pyridin-2-yl-1,3-diazinan-1-yl)piperidin-1-yl]-3-phenylpentyl]-N-methylbenzamide (CID 10283075) is 3,5-dichloro-N-[(2Z)-2-methoxyimino-5-[4-(2-oxo-3-pyridin-2-yl-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-pyridin-2-yl-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-pyridin-2-yl-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(c3ccccn3)C2=O)CC1)c1ccccc1.
What is the InChIKey of 3,5-dichloro-N-[(2Z)-2-methoxyimino-5-[4-(2-oxo-3-pyridin-2-yl-1,3-diazinan-1-yl)piperidin-1-yl]-3-phenylpentyl]-N-methylbenzamide?
The InChIKey is KZHYAMWEMGMFNE-KPITYXSVSA-N. The full InChI is InChI=1S/C34H40Cl2N6O3/c1-39(33(43)26-21-27(35)23-28(36)22-26)24-31(38-45-2)30(25-9-4-3-5-10-25)14-20-40-18-12-29(13-19-40)41-16-8-17-42(34(41)44)32-11-6-7-15-37-32/h3-7,9-11,15,21-23,29-30H,8,12-14,16-20,24H2,1-2H3/b38-31+.
What are the key properties of 3,5-dichloro-N-[(2Z)-2-methoxyimino-5-[4-(2-oxo-3-pyridin-2-yl-1,3-diazinan-1-yl)piperidin-1-yl]-3-phenylpentyl]-N-methylbenzamide?
3,5-dichloro-N-[(2Z)-2-methoxyimino-5-[4-(2-oxo-3-pyridin-2-yl-1,3-diazinan-1-yl)piperidin-1-yl]-3-phenylpentyl]-N-methylbenzamide has a molecular weight of 651.64 g/mol, XLogP of 6.43, 11 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-pyridin-2-yl-1,3-diazinan-1-yl)piperidin-1-yl]-3-phenylpentyl]-N-methylbenzamide is sourced from PubChem (CID 10283075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).