4-(dimethylamino)-1-[9-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazol-2-yl]butan-1-one;hydrochloride

C27H39ClN4O — CID 44531652

IUPAC4-(dimethylamino)-1-[9-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazol-2-yl]butan-1-one;hydrochloride
SMILESC[C@@H]1CN(CCCn2c3ccccc3c3ccc(C(=O)CCCN(C)C)cc32)C[C@H](C)N1.Cl
InChIInChI=1S/C27H38N4O.ClH/c1-20-18-30(19-21(2)28-20)15-8-16-31-25-10-6-5-9-23(25)24-13-12-22(17-26(24)31)27(32)11-7-14-29(3)4;/h5-6,9-10,12-13,17,20-21,28H,7-8,11,14-16,18-19H2,1-4H3;1H/t20-,21+;
InChIKeyCZWKGIMGXUKPIH-XKFLBXONSA-N
MW471.09 g/mol
LogP4.81
Rot. Bonds9

About 4-(dimethylamino)-1-[9-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazol-2-yl]butan-1-one;hydrochloride

4-(dimethylamino)-1-[9-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazol-2-yl]butan-1-one;hydrochloride (PubChem CID 44531652) has the molecular formula C27H39ClN4O and a molecular weight of 471.09 g/mol. Its IUPAC name is 4-(dimethylamino)-1-[9-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazol-2-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name4-(dimethylamino)-1-[9-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazol-2-yl]butan-1-one;hydrochloride
PubChem CID44531652
Molecular FormulaC27H39ClN4O
Molecular Weight471.09 g/mol
Exact Mass470.28
IUPAC Name4-(dimethylamino)-1-[9-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazol-2-yl]butan-1-one;hydrochloride
SMILESC[C@@H]1CN(CCCn2c3ccccc3c3ccc(C(=O)CCCN(C)C)cc32)C[C@H](C)N1.Cl
InChIInChI=1S/C27H38N4O.ClH/c1-20-18-30(19-21(2)28-20)15-8-16-31-25-10-6-5-9-23(25)24-13-12-22(17-26(24)31)27(32)11-7-14-29(3)4;/h5-6,9-10,12-13,17,20-21,28H,7-8,11,14-16,18-19H2,1-4H3;1H/t20-,21+;
InChIKeyCZWKGIMGXUKPIH-XKFLBXONSA-N
XLogP4.81
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.09
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1-[9-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazol-2-yl]butan-1-one;hydrochloride?
The IUPAC name of 4-(dimethylamino)-1-[9-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazol-2-yl]butan-1-one;hydrochloride (CID 44531652) is 4-(dimethylamino)-1-[9-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazol-2-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 4-(dimethylamino)-1-[9-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazol-2-yl]butan-1-one;hydrochloride?
The canonical SMILES for 4-(dimethylamino)-1-[9-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazol-2-yl]butan-1-one;hydrochloride is C[C@@H]1CN(CCCn2c3ccccc3c3ccc(C(=O)CCCN(C)C)cc32)C[C@H](C)N1.Cl.
What is the InChIKey of 4-(dimethylamino)-1-[9-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazol-2-yl]butan-1-one;hydrochloride?
The InChIKey is CZWKGIMGXUKPIH-XKFLBXONSA-N. The full InChI is InChI=1S/C27H38N4O.ClH/c1-20-18-30(19-21(2)28-20)15-8-16-31-25-10-6-5-9-23(25)24-13-12-22(17-26(24)31)27(32)11-7-14-29(3)4;/h5-6,9-10,12-13,17,20-21,28H,7-8,11,14-16,18-19H2,1-4H3;1H/t20-,21+;.
What are the key properties of 4-(dimethylamino)-1-[9-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazol-2-yl]butan-1-one;hydrochloride?
4-(dimethylamino)-1-[9-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazol-2-yl]butan-1-one;hydrochloride has a molecular weight of 471.09 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1-[9-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazol-2-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 44531652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).