2-chloro-6-[4-[3-[[2-(2-chlorophenyl)oxolane-2-carbonyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

C28H36Cl2N4O3 — CID 146316172

IUPAC2-chloro-6-[4-[3-[[2-(2-chlorophenyl)oxolane-2-carbonyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
SMILESCN(C)C(=O)c1ccc(N2CCC(CCCN(C)C(=O)C3(c4ccccc4Cl)CCCO3)CC2)nc1Cl
InChIInChI=1S/C28H36Cl2N4O3/c1-32(2)26(35)21-11-12-24(31-25(21)30)34-17-13-20(14-18-34)8-6-16-33(3)27(36)28(15-7-19-37-28)22-9-4-5-10-23(22)29/h4-5,9-12,20H,6-8,13-19H2,1-3H3
InChIKeyRNXFUIIMVRSBEO-UHFFFAOYSA-N
MW547.53 g/mol
LogP5.25
Rot. Bonds8

About 2-chloro-6-[4-[3-[[2-(2-chlorophenyl)oxolane-2-carbonyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

2-chloro-6-[4-[3-[[2-(2-chlorophenyl)oxolane-2-carbonyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 146316172) has the molecular formula C28H36Cl2N4O3 and a molecular weight of 547.53 g/mol. Its IUPAC name is 2-chloro-6-[4-[3-[[2-(2-chlorophenyl)oxolane-2-carbonyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-6-[4-[3-[[2-(2-chlorophenyl)oxolane-2-carbonyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
PubChem CID146316172
Molecular FormulaC28H36Cl2N4O3
Molecular Weight547.53 g/mol
Exact Mass546.22
IUPAC Name2-chloro-6-[4-[3-[[2-(2-chlorophenyl)oxolane-2-carbonyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
SMILESCN(C)C(=O)c1ccc(N2CCC(CCCN(C)C(=O)C3(c4ccccc4Cl)CCCO3)CC2)nc1Cl
InChIInChI=1S/C28H36Cl2N4O3/c1-32(2)26(35)21-11-12-24(31-25(21)30)34-17-13-20(14-18-34)8-6-16-33(3)27(36)28(15-7-19-37-28)22-9-4-5-10-23(22)29/h4-5,9-12,20H,6-8,13-19H2,1-3H3
InChIKeyRNXFUIIMVRSBEO-UHFFFAOYSA-N
XLogP5.25
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.53
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-[3-[[2-(2-chlorophenyl)oxolane-2-carbonyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?
The IUPAC name of 2-chloro-6-[4-[3-[[2-(2-chlorophenyl)oxolane-2-carbonyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (CID 146316172) is 2-chloro-6-[4-[3-[[2-(2-chlorophenyl)oxolane-2-carbonyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-6-[4-[3-[[2-(2-chlorophenyl)oxolane-2-carbonyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?
The canonical SMILES for 2-chloro-6-[4-[3-[[2-(2-chlorophenyl)oxolane-2-carbonyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is CN(C)C(=O)c1ccc(N2CCC(CCCN(C)C(=O)C3(c4ccccc4Cl)CCCO3)CC2)nc1Cl.
What is the InChIKey of 2-chloro-6-[4-[3-[[2-(2-chlorophenyl)oxolane-2-carbonyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?
The InChIKey is RNXFUIIMVRSBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36Cl2N4O3/c1-32(2)26(35)21-11-12-24(31-25(21)30)34-17-13-20(14-18-34)8-6-16-33(3)27(36)28(15-7-19-37-28)22-9-4-5-10-23(22)29/h4-5,9-12,20H,6-8,13-19H2,1-3H3.
What are the key properties of 2-chloro-6-[4-[3-[[2-(2-chlorophenyl)oxolane-2-carbonyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?
2-chloro-6-[4-[3-[[2-(2-chlorophenyl)oxolane-2-carbonyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 547.53 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[4-[3-[[2-(2-chlorophenyl)oxolane-2-carbonyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 146316172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).