[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone

C24H37N5O3 — CID 112799516

IUPAC[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
SMILESCC1CC(C)CN(c2ccc(C(=O)N3CCN(CCN4CCCC4)CC3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C24H37N5O3/c1-19-15-20(2)18-28(17-19)22-6-5-21(16-23(22)29(31)32)24(30)27-13-11-26(12-14-27)10-9-25-7-3-4-8-25/h5-6,16,19-20H,3-4,7-15,17-18H2,1-2H3
InChIKeyQBPZBJIMWOJBAW-UHFFFAOYSA-N
MW443.59 g/mol
LogP2.93
Rot. Bonds6

About [4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone

[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone (PubChem CID 112799516) has the molecular formula C24H37N5O3 and a molecular weight of 443.59 g/mol. Its IUPAC name is [4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
PubChem CID112799516
Molecular FormulaC24H37N5O3
Molecular Weight443.59 g/mol
Exact Mass443.29
IUPAC Name[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
SMILESCC1CC(C)CN(c2ccc(C(=O)N3CCN(CCN4CCCC4)CC3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C24H37N5O3/c1-19-15-20(2)18-28(17-19)22-6-5-21(16-23(22)29(31)32)24(30)27-13-11-26(12-14-27)10-9-25-7-3-4-8-25/h5-6,16,19-20H,3-4,7-15,17-18H2,1-2H3
InChIKeyQBPZBJIMWOJBAW-UHFFFAOYSA-N
XLogP2.93
TPSA73.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 78777281
[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119563649
(3-aminopiperidin-1-yl)-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride
CID 119381387
[3-(1-aminoethyl)piperidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride
CID 119596427
morpholin-4-yl-[3-nitro-4-(4-propyl-1,4-diazepan-1-yl)phenyl]methanone
CID 133322486
(2-oxo-2-piperidin-1-ylethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 7765700
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone
CID 17431581
[4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133453751
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378888
4-(3,5-dimethylpiperidin-1-yl)-N-[2-(methylamino)ethyl]-3-nitrobenzamide
CID 119503952
N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[4-(3-methylpiperidin-1-yl)-3-nitrobenzoyl]piperazin-1-yl]acetamide
CID 24572890
N-(1-amino-2-methylpropan-2-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide
CID 119524785

Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone (CID 112799516) is [4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone is CC1CC(C)CN(c2ccc(C(=O)N3CCN(CCN4CCCC4)CC3)cc2[N+](=O)[O-])C1.
What is the InChIKey of [4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The InChIKey is QBPZBJIMWOJBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O3/c1-19-15-20(2)18-28(17-19)22-6-5-21(16-23(22)29(31)32)24(30)27-13-11-26(12-14-27)10-9-25-7-3-4-8-25/h5-6,16,19-20H,3-4,7-15,17-18H2,1-2H3.
What are the key properties of [4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone has a molecular weight of 443.59 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 112799516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).