1-[4-[3-[(1R)-1-amino-3-methylbutyl]-2-pyridinyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one

C23H30Cl2N4O — CID 24740311

IUPAC1-[4-[3-[(1R)-1-amino-3-methylbutyl]-2-pyridinyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one
SMILESCC(C)C[C@@H](N)c1cccnc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C23H30Cl2N4O/c1-16(2)14-21(26)19-4-3-9-27-23(19)29-12-10-28(11-13-29)22(30)8-6-17-5-7-18(24)15-20(17)25/h3-5,7,9,15-16,21H,6,8,10-14,26H2,1-2H3/t21-/m1/s1
InChIKeyDPOBFORUNAFOOI-OAQYLSRUSA-N
MW449.43 g/mol
LogP4.72
Rot. Bonds7

About 1-[4-[3-[(1R)-1-amino-3-methylbutyl]-2-pyridinyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one

1-[4-[3-[(1R)-1-amino-3-methylbutyl]-2-pyridinyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one (PubChem CID 24740311) has the molecular formula C23H30Cl2N4O and a molecular weight of 449.43 g/mol. Its IUPAC name is 1-[4-[3-[(1R)-1-amino-3-methylbutyl]-2-pyridinyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-[3-[(1R)-1-amino-3-methylbutyl]-2-pyridinyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one
PubChem CID24740311
Molecular FormulaC23H30Cl2N4O
Molecular Weight449.43 g/mol
Exact Mass448.18
IUPAC Name1-[4-[3-[(1R)-1-amino-3-methylbutyl]-2-pyridinyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one
SMILESCC(C)C[C@@H](N)c1cccnc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C23H30Cl2N4O/c1-16(2)14-21(26)19-4-3-9-27-23(19)29-12-10-28(11-13-29)22(30)8-6-17-5-7-18(24)15-20(17)25/h3-5,7,9,15-16,21H,6,8,10-14,26H2,1-2H3/t21-/m1/s1
InChIKeyDPOBFORUNAFOOI-OAQYLSRUSA-N
XLogP4.72
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 23
CID 5327870
6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(4-methylpiperazin-1-yl)propyl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327878
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 32
CID 5327879
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 33
CID 5327880
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 34
CID 5327881
6-(2,6-Dichlorophenyl)-8-methyl-2-(pyridin-3-ylamino)-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327887
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 42
CID 5327889
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 43
CID 5327890
Pyrido[2,3-d]pyrimidin-7-one deriv. 13
CID 5328633
7-Amino-3-(2,6-dichlorophenyl)-1-methyl-1,2-dihydro-1,6-naphthyridin-2-one
CID 5328700
3-(2,6-Dichlorophenyl)-1-methyl-7-(methylamino)-1,2-dihydro-1,6-naphthyridin-2-one
CID 5328701
3-(2,6-Dichlorophenyl)-7-{[3-(diethylamino)propyl]amino}-1-methyl-1,2-dihydro-1,6-naphthyridin-2-one
CID 5328704

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(1R)-1-amino-3-methylbutyl]-2-pyridinyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one?
The IUPAC name of 1-[4-[3-[(1R)-1-amino-3-methylbutyl]-2-pyridinyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one (CID 24740311) is 1-[4-[3-[(1R)-1-amino-3-methylbutyl]-2-pyridinyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one.
What is the SMILES notation for 1-[4-[3-[(1R)-1-amino-3-methylbutyl]-2-pyridinyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one?
The canonical SMILES for 1-[4-[3-[(1R)-1-amino-3-methylbutyl]-2-pyridinyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one is CC(C)C[C@@H](N)c1cccnc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 1-[4-[3-[(1R)-1-amino-3-methylbutyl]-2-pyridinyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one?
The InChIKey is DPOBFORUNAFOOI-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H30Cl2N4O/c1-16(2)14-21(26)19-4-3-9-27-23(19)29-12-10-28(11-13-29)22(30)8-6-17-5-7-18(24)15-20(17)25/h3-5,7,9,15-16,21H,6,8,10-14,26H2,1-2H3/t21-/m1/s1.
What are the key properties of 1-[4-[3-[(1R)-1-amino-3-methylbutyl]-2-pyridinyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one?
1-[4-[3-[(1R)-1-amino-3-methylbutyl]-2-pyridinyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one has a molecular weight of 449.43 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(1R)-1-amino-3-methylbutyl]-2-pyridinyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one is sourced from PubChem (CID 24740311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).