2-[[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]methyl]-4-propan-2-ylmorpholine

C18H29N5O3 — CID 133329495

IUPAC2-[[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]methyl]-4-propan-2-ylmorpholine
SMILESCc1cc(N2CCN(CC3CN(C(C)C)CCO3)CC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C18H29N5O3/c1-14(2)22-8-9-26-16(13-22)12-20-4-6-21(7-5-20)18-10-15(3)17(11-19-18)23(24)25/h10-11,14,16H,4-9,12-13H2,1-3H3
InChIKeyMQSPVXJAMNAOKY-UHFFFAOYSA-N
MW363.46 g/mol
LogP1.53
Rot. Bonds5

About 2-[[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]methyl]-4-propan-2-ylmorpholine

2-[[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]methyl]-4-propan-2-ylmorpholine (PubChem CID 133329495) has the molecular formula C18H29N5O3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-[[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]methyl]-4-propan-2-ylmorpholine.

Molecular Properties

Compound Name2-[[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]methyl]-4-propan-2-ylmorpholine
PubChem CID133329495
Molecular FormulaC18H29N5O3
Molecular Weight363.46 g/mol
Exact Mass363.23
IUPAC Name2-[[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]methyl]-4-propan-2-ylmorpholine
SMILESCc1cc(N2CCN(CC3CN(C(C)C)CCO3)CC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C18H29N5O3/c1-14(2)22-8-9-26-16(13-22)12-20-4-6-21(7-5-20)18-10-15(3)17(11-19-18)23(24)25/h10-11,14,16H,4-9,12-13H2,1-3H3
InChIKeyMQSPVXJAMNAOKY-UHFFFAOYSA-N
XLogP1.53
TPSA74.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 51.53
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]methyl]-4-propan-2-ylmorpholine?
The IUPAC name of 2-[[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]methyl]-4-propan-2-ylmorpholine (CID 133329495) is 2-[[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]methyl]-4-propan-2-ylmorpholine.
What is the SMILES notation for 2-[[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]methyl]-4-propan-2-ylmorpholine?
The canonical SMILES for 2-[[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]methyl]-4-propan-2-ylmorpholine is Cc1cc(N2CCN(CC3CN(C(C)C)CCO3)CC2)ncc1[N+](=O)[O-].
What is the InChIKey of 2-[[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]methyl]-4-propan-2-ylmorpholine?
The InChIKey is MQSPVXJAMNAOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O3/c1-14(2)22-8-9-26-16(13-22)12-20-4-6-21(7-5-20)18-10-15(3)17(11-19-18)23(24)25/h10-11,14,16H,4-9,12-13H2,1-3H3.
What are the key properties of 2-[[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]methyl]-4-propan-2-ylmorpholine?
2-[[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]methyl]-4-propan-2-ylmorpholine has a molecular weight of 363.46 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]methyl]-4-propan-2-ylmorpholine is sourced from PubChem (CID 133329495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).