5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboximidamide

C23H30Cl2N6 — CID 53325133

IUPAC5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboximidamide
SMILES[H]/N=C(\N)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)[C@@H](C)C2)c(Cl)c1
InChIInChI=1S/C23H30Cl2N6/c1-16-14-30(23-21(25)12-18(13-28-23)22(26)27)10-11-31(16)20-6-8-29(9-7-20)15-17-2-4-19(24)5-3-17/h2-5,12-13,16,20H,6-11,14-15H2,1H3,(H3,26,27)/t16-/m0/s1
InChIKeyCYLDPHMITYTBEQ-INIZCTEOSA-N
MW461.44 g/mol
LogP3.85
Rot. Bonds5

About 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboximidamide

5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboximidamide (PubChem CID 53325133) has the molecular formula C23H30Cl2N6 and a molecular weight of 461.44 g/mol. Its IUPAC name is 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboximidamide.

Molecular Properties

Compound Name5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboximidamide
PubChem CID53325133
Molecular FormulaC23H30Cl2N6
Molecular Weight461.44 g/mol
Exact Mass460.19
IUPAC Name5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboximidamide
SMILES[H]/N=C(\N)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)[C@@H](C)C2)c(Cl)c1
InChIInChI=1S/C23H30Cl2N6/c1-16-14-30(23-21(25)12-18(13-28-23)22(26)27)10-11-31(16)20-6-8-29(9-7-20)15-17-2-4-19(24)5-3-17/h2-5,12-13,16,20H,6-11,14-15H2,1H3,(H3,26,27)/t16-/m0/s1
InChIKeyCYLDPHMITYTBEQ-INIZCTEOSA-N
XLogP3.85
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboximidamide?
The IUPAC name of 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboximidamide (CID 53325133) is 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboximidamide.
What is the SMILES notation for 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboximidamide?
The canonical SMILES for 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboximidamide is [H]/N=C(\N)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)[C@@H](C)C2)c(Cl)c1.
What is the InChIKey of 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboximidamide?
The InChIKey is CYLDPHMITYTBEQ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H30Cl2N6/c1-16-14-30(23-21(25)12-18(13-28-23)22(26)27)10-11-31(16)20-6-8-29(9-7-20)15-17-2-4-19(24)5-3-17/h2-5,12-13,16,20H,6-11,14-15H2,1H3,(H3,26,27)/t16-/m0/s1.
What are the key properties of 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboximidamide?
5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboximidamide has a molecular weight of 461.44 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboximidamide is sourced from PubChem (CID 53325133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).