[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(4-chloro-2-nitrophenyl)methyl]piperazin-1-yl]methanone

C23H29ClN6O3 — CID 160556747

IUPAC[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(4-chloro-2-nitrophenyl)methyl]piperazin-1-yl]methanone
SMILESNc1cc(CN2CCC(C(=O)N3CCN(Cc4ccc(Cl)cc4[N+](=O)[O-])CC3)CC2)ccn1
InChIInChI=1S/C23H29ClN6O3/c24-20-2-1-19(21(14-20)30(32)33)16-28-9-11-29(12-10-28)23(31)18-4-7-27(8-5-18)15-17-3-6-26-22(25)13-17/h1-3,6,13-14,18H,4-5,7-12,15-16H2,(H2,25,26)
InChIKeyVSNKDOHYOOKWLI-UHFFFAOYSA-N
MW472.98 g/mol
LogP2.78
Rot. Bonds6

About [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(4-chloro-2-nitrophenyl)methyl]piperazin-1-yl]methanone

[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(4-chloro-2-nitrophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 160556747) has the molecular formula C23H29ClN6O3 and a molecular weight of 472.98 g/mol. Its IUPAC name is [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(4-chloro-2-nitrophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(4-chloro-2-nitrophenyl)methyl]piperazin-1-yl]methanone
PubChem CID160556747
Molecular FormulaC23H29ClN6O3
Molecular Weight472.98 g/mol
Exact Mass472.20
IUPAC Name[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(4-chloro-2-nitrophenyl)methyl]piperazin-1-yl]methanone
SMILESNc1cc(CN2CCC(C(=O)N3CCN(Cc4ccc(Cl)cc4[N+](=O)[O-])CC3)CC2)ccn1
InChIInChI=1S/C23H29ClN6O3/c24-20-2-1-19(21(14-20)30(32)33)16-28-9-11-29(12-10-28)23(31)18-4-7-27(8-5-18)15-17-3-6-26-22(25)13-17/h1-3,6,13-14,18H,4-5,7-12,15-16H2,(H2,25,26)
InChIKeyVSNKDOHYOOKWLI-UHFFFAOYSA-N
XLogP2.78
TPSA108.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.98
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[4-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-5-chlorophenyl]methanesulfonamide
CID 20754623
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[[4-chloro-2-(methylsulfanylamino)phenyl]methyl]piperazin-1-yl]methanone
CID 143495903
[4-[(2-amino-5-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]methanone
CID 89125704
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-C-(4-chlorophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]methanone
CID 21306782
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(4-chlorophenyl)-(cyclopropylmethoxy)methyl]piperidin-1-yl]methanone
CID 58793940
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylmethanone
CID 58335010
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(4-bromophenyl)sulfanylpiperidin-1-yl]methanone
CID 143495423
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)piperidin-1-yl]methanone
CID 44816346
N-[1-[2-[[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]amino]-5-chloroanilino]-3-oxopropan-2-yl]acetamide
CID 143382743
4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-nitrobenzamide
CID 34700377
1-[(4-chloro-2-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119923396
[4-[C-[(6-amino-2-pyridinyl)methyl]-N-methoxycarbonimidoyl]piperidin-1-yl]-[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]methanone
CID 59275036

Frequently Asked Questions

What is the IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(4-chloro-2-nitrophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(4-chloro-2-nitrophenyl)methyl]piperazin-1-yl]methanone (CID 160556747) is [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(4-chloro-2-nitrophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(4-chloro-2-nitrophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(4-chloro-2-nitrophenyl)methyl]piperazin-1-yl]methanone is Nc1cc(CN2CCC(C(=O)N3CCN(Cc4ccc(Cl)cc4[N+](=O)[O-])CC3)CC2)ccn1.
What is the InChIKey of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(4-chloro-2-nitrophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is VSNKDOHYOOKWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN6O3/c24-20-2-1-19(21(14-20)30(32)33)16-28-9-11-29(12-10-28)23(31)18-4-7-27(8-5-18)15-17-3-6-26-22(25)13-17/h1-3,6,13-14,18H,4-5,7-12,15-16H2,(H2,25,26).
What are the key properties of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(4-chloro-2-nitrophenyl)methyl]piperazin-1-yl]methanone?
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(4-chloro-2-nitrophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 472.98 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(4-chloro-2-nitrophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 160556747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).