4-[2-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]ethylamino]chromen-2-one

C21H21ClN4O3 — CID 30342689

IUPAC4-[2-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]ethylamino]chromen-2-one
SMILESO=C(c1cccnc1Cl)N1CCN(CCNc2cc(=O)oc3ccccc23)CC1
InChIInChI=1S/C21H21ClN4O3/c22-20-16(5-3-7-24-20)21(28)26-12-10-25(11-13-26)9-8-23-17-14-19(27)29-18-6-2-1-4-15(17)18/h1-7,14,23H,8-13H2
InChIKeyBWRBNUMUPUSBGG-UHFFFAOYSA-N
MW412.88 g/mol
LogP2.71
Rot. Bonds5

About 4-[2-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]ethylamino]chromen-2-one

4-[2-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]ethylamino]chromen-2-one (PubChem CID 30342689) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is 4-[2-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]ethylamino]chromen-2-one.

Molecular Properties

Compound Name4-[2-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]ethylamino]chromen-2-one
PubChem CID30342689
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Name4-[2-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]ethylamino]chromen-2-one
SMILESO=C(c1cccnc1Cl)N1CCN(CCNc2cc(=O)oc3ccccc23)CC1
InChIInChI=1S/C21H21ClN4O3/c22-20-16(5-3-7-24-20)21(28)26-12-10-25(11-13-26)9-8-23-17-14-19(27)29-18-6-2-1-4-15(17)18/h1-7,14,23H,8-13H2
InChIKeyBWRBNUMUPUSBGG-UHFFFAOYSA-N
XLogP2.71
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-(2-iodobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one
CID 30342449
4-[2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one
CID 30342464
4-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethylamino]chromen-2-one
CID 30342629
4-[2-[4-(3-methylbenzoyl)piperazin-1-yl]ethylamino]chromen-2-one
CID 30342397
4-[2-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]ethylamino]chromen-2-one
CID 30342538
4-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethylamino]chromen-2-one
CID 155549145
4-[2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one
CID 30342488
(2S)-2-(1H-indol-3-yl)-2-[4-[2-[(2-oxochromen-4-yl)amino]ethyl]piperazin-1-yl]acetic acid
CID 39039003
4-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethylamino]chromen-2-one
CID 30342674
(2-chloro-3-pyridinyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 60715997
6-chloro-4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propylamino]chromen-2-one
CID 155558181
4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylamino]chromen-2-one;hydrochloride
CID 121417612

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]ethylamino]chromen-2-one?
The IUPAC name of 4-[2-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]ethylamino]chromen-2-one (CID 30342689) is 4-[2-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]ethylamino]chromen-2-one.
What is the SMILES notation for 4-[2-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]ethylamino]chromen-2-one?
The canonical SMILES for 4-[2-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]ethylamino]chromen-2-one is O=C(c1cccnc1Cl)N1CCN(CCNc2cc(=O)oc3ccccc23)CC1.
What is the InChIKey of 4-[2-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]ethylamino]chromen-2-one?
The InChIKey is BWRBNUMUPUSBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c22-20-16(5-3-7-24-20)21(28)26-12-10-25(11-13-26)9-8-23-17-14-19(27)29-18-6-2-1-4-15(17)18/h1-7,14,23H,8-13H2.
What are the key properties of 4-[2-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]ethylamino]chromen-2-one?
4-[2-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]ethylamino]chromen-2-one has a molecular weight of 412.88 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]ethylamino]chromen-2-one is sourced from PubChem (CID 30342689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).