[4-(cyclopropylamino)-3-nitrophenyl]-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone

C24H25N5O3 — CID 16622948

IUPAC[4-(cyclopropylamino)-3-nitrophenyl]-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(NC2CC2)c([N+](=O)[O-])c1)N1CCN(Cc2cccc3cccnc23)CC1
InChIInChI=1S/C24H25N5O3/c30-24(18-6-9-21(26-20-7-8-20)22(15-18)29(31)32)28-13-11-27(12-14-28)16-19-4-1-3-17-5-2-10-25-23(17)19/h1-6,9-10,15,20,26H,7-8,11-14,16H2
InChIKeyUSFLWXPNDLBUJV-UHFFFAOYSA-N
MW431.50 g/mol
LogP3.68
Rot. Bonds6

About [4-(cyclopropylamino)-3-nitrophenyl]-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone

[4-(cyclopropylamino)-3-nitrophenyl]-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone (PubChem CID 16622948) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is [4-(cyclopropylamino)-3-nitrophenyl]-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(cyclopropylamino)-3-nitrophenyl]-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
PubChem CID16622948
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Name[4-(cyclopropylamino)-3-nitrophenyl]-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(NC2CC2)c([N+](=O)[O-])c1)N1CCN(Cc2cccc3cccnc23)CC1
InChIInChI=1S/C24H25N5O3/c30-24(18-6-9-21(26-20-7-8-20)22(15-18)29(31)32)28-13-11-27(12-14-28)16-19-4-1-3-17-5-2-10-25-23(17)19/h1-6,9-10,15,20,26H,7-8,11-14,16H2
InChIKeyUSFLWXPNDLBUJV-UHFFFAOYSA-N
XLogP3.68
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.68
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [4-(cyclopropylamino)-3-nitrophenyl]-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(cyclopropylamino)-3-nitrophenyl]-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone (CID 16622948) is [4-(cyclopropylamino)-3-nitrophenyl]-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(cyclopropylamino)-3-nitrophenyl]-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(cyclopropylamino)-3-nitrophenyl]-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone is O=C(c1ccc(NC2CC2)c([N+](=O)[O-])c1)N1CCN(Cc2cccc3cccnc23)CC1.
What is the InChIKey of [4-(cyclopropylamino)-3-nitrophenyl]-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is USFLWXPNDLBUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3/c30-24(18-6-9-21(26-20-7-8-20)22(15-18)29(31)32)28-13-11-27(12-14-28)16-19-4-1-3-17-5-2-10-25-23(17)19/h1-6,9-10,15,20,26H,7-8,11-14,16H2.
What are the key properties of [4-(cyclopropylamino)-3-nitrophenyl]-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone?
[4-(cyclopropylamino)-3-nitrophenyl]-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 431.50 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclopropylamino)-3-nitrophenyl]-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 16622948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).