1-[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]-3-pyridin-3-ylpropan-1-one

C19H30N4O2 — CID 110128461

IUPAC1-[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]-3-pyridin-3-ylpropan-1-one
SMILESCN1CCN([C@H]2CCN(C(=O)CCc3cccnc3)CC[C@@H]2O)CC1
InChIInChI=1S/C19H30N4O2/c1-21-11-13-22(14-12-21)17-6-9-23(10-7-18(17)24)19(25)5-4-16-3-2-8-20-15-16/h2-3,8,15,17-18,24H,4-7,9-14H2,1H3/t17-,18-/m0/s1
InChIKeyCEMIQGADDNNCLZ-ROUUACIJSA-N
MW346.48 g/mol
LogP0.61
Rot. Bonds4

About 1-[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]-3-pyridin-3-ylpropan-1-one

1-[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]-3-pyridin-3-ylpropan-1-one (PubChem CID 110128461) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 1-[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]-3-pyridin-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]-3-pyridin-3-ylpropan-1-one
PubChem CID110128461
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name1-[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]-3-pyridin-3-ylpropan-1-one
SMILESCN1CCN([C@H]2CCN(C(=O)CCc3cccnc3)CC[C@@H]2O)CC1
InChIInChI=1S/C19H30N4O2/c1-21-11-13-22(14-12-21)17-6-9-23(10-7-18(17)24)19(25)5-4-16-3-2-8-20-15-16/h2-3,8,15,17-18,24H,4-7,9-14H2,1H3/t17-,18-/m0/s1
InChIKeyCEMIQGADDNNCLZ-ROUUACIJSA-N
XLogP0.61
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 110108424
1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 72854648
1-[4-(methylamino)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 175657779
1-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-3-pyridin-3-ylpropan-1-one
CID 115276545
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-pyridin-3-ylpentan-1-one
CID 172666459
3-pyridin-3-yl-1-(4-pyrimidin-4-ylpiperidin-1-yl)propan-1-one
CID 118778975
1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 90648390
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 115746441
1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-3-pyridin-3-ylpropan-1-one
CID 70772789
1-(4-phenylpiperazin-1-yl)-3-pyridin-3-ylpropan-1-one
CID 110853162
1-[4-methyl-4-(methylamino)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 115304597
3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanoic acid
CID 118759209

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]-3-pyridin-3-ylpropan-1-one?
The IUPAC name of 1-[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]-3-pyridin-3-ylpropan-1-one (CID 110128461) is 1-[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]-3-pyridin-3-ylpropan-1-one.
What is the SMILES notation for 1-[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]-3-pyridin-3-ylpropan-1-one?
The canonical SMILES for 1-[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]-3-pyridin-3-ylpropan-1-one is CN1CCN([C@H]2CCN(C(=O)CCc3cccnc3)CC[C@@H]2O)CC1.
What is the InChIKey of 1-[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]-3-pyridin-3-ylpropan-1-one?
The InChIKey is CEMIQGADDNNCLZ-ROUUACIJSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-21-11-13-22(14-12-21)17-6-9-23(10-7-18(17)24)19(25)5-4-16-3-2-8-20-15-16/h2-3,8,15,17-18,24H,4-7,9-14H2,1H3/t17-,18-/m0/s1.
What are the key properties of 1-[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]-3-pyridin-3-ylpropan-1-one?
1-[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]-3-pyridin-3-ylpropan-1-one has a molecular weight of 346.48 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]-3-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 110128461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).