(2R)-2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

C25H26ClN5O4 — CID 41255460

IUPAC(2R)-2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESC[C@H](C(=O)Nc1ccc2c(c1)OCCO2)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1
InChIInChI=1S/C25H26ClN5O4/c1-17(24(32)28-18-7-8-21-22(15-18)35-14-13-34-21)29-9-11-30(12-10-29)20-16-27-31(25(33)23(20)26)19-5-3-2-4-6-19/h2-8,15-17H,9-14H2,1H3,(H,28,32)/t17-/m1/s1
InChIKeyHTJCTVSRFMUIDV-QGZVFWFLSA-N
MW495.97 g/mol
LogP2.81
Rot. Bonds5

About (2R)-2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

(2R)-2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (PubChem CID 41255460) has the molecular formula C25H26ClN5O4 and a molecular weight of 495.97 g/mol. Its IUPAC name is (2R)-2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
PubChem CID41255460
Molecular FormulaC25H26ClN5O4
Molecular Weight495.97 g/mol
Exact Mass495.17
IUPAC Name(2R)-2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESC[C@H](C(=O)Nc1ccc2c(c1)OCCO2)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1
InChIInChI=1S/C25H26ClN5O4/c1-17(24(32)28-18-7-8-21-22(15-18)35-14-13-34-21)29-9-11-30(12-10-29)20-16-27-31(25(33)23(20)26)19-5-3-2-4-6-19/h2-8,15-17H,9-14H2,1H3,(H,28,32)/t17-/m1/s1
InChIKeyHTJCTVSRFMUIDV-QGZVFWFLSA-N
XLogP2.81
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.97
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 51167641
N-carbamoyl-2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-yl]-2-phenylacetamide
CID 55361610
2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-yl]-N,N-diethyl-2-phenylacetamide
CID 55387328
4-chloro-5-[4-(4-methylpentanoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 26699737
2-(4-chloropyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 19538420
N-(4-chlorophenyl)-2-(4-phenylpiperazin-1-yl)propanamide
CID 18078421
4-chloro-2-phenyl-5-[4-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]pyridazin-3-one
CID 41189361
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 8774520
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 3119946
N-(3,5-dichlorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]propanamide
CID 4797002
2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 29108150
1-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
CID 119907684

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The IUPAC name of (2R)-2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (CID 41255460) is (2R)-2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.
What is the SMILES notation for (2R)-2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The canonical SMILES for (2R)-2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is C[C@H](C(=O)Nc1ccc2c(c1)OCCO2)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1.
What is the InChIKey of (2R)-2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The InChIKey is HTJCTVSRFMUIDV-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H26ClN5O4/c1-17(24(32)28-18-7-8-21-22(15-18)35-14-13-34-21)29-9-11-30(12-10-29)20-16-27-31(25(33)23(20)26)19-5-3-2-4-6-19/h2-8,15-17H,9-14H2,1H3,(H,28,32)/t17-/m1/s1.
What are the key properties of (2R)-2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
(2R)-2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide has a molecular weight of 495.97 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is sourced from PubChem (CID 41255460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).