(2S)-2-phenoxy-1-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]propan-1-one

C21H26N4O2 — CID 100753018

IUPAC(2S)-2-phenoxy-1-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]propan-1-one
SMILESC[C@H](Oc1ccccc1)C(=O)N1CCN(c2cc3c(nn2)CCCC3)CC1
InChIInChI=1S/C21H26N4O2/c1-16(27-18-8-3-2-4-9-18)21(26)25-13-11-24(12-14-25)20-15-17-7-5-6-10-19(17)22-23-20/h2-4,8-9,15-16H,5-7,10-14H2,1H3/t16-/m0/s1
InChIKeyWZROAVJRYMOFBV-INIZCTEOSA-N
MW366.47 g/mol
LogP2.47
Rot. Bonds4

About (2S)-2-phenoxy-1-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]propan-1-one

(2S)-2-phenoxy-1-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]propan-1-one (PubChem CID 100753018) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is (2S)-2-phenoxy-1-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-phenoxy-1-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]propan-1-one
PubChem CID100753018
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name(2S)-2-phenoxy-1-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]propan-1-one
SMILESC[C@H](Oc1ccccc1)C(=O)N1CCN(c2cc3c(nn2)CCCC3)CC1
InChIInChI=1S/C21H26N4O2/c1-16(27-18-8-3-2-4-9-18)21(26)25-13-11-24(12-14-25)20-15-17-7-5-6-10-19(17)22-23-20/h2-4,8-9,15-16H,5-7,10-14H2,1H3/t16-/m0/s1
InChIKeyWZROAVJRYMOFBV-INIZCTEOSA-N
XLogP2.47
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-2-phenoxy-1-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

1-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-2-naphthalen-1-yloxypropan-1-one
CID 122281303
(2R)-2-phenoxy-1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one
CID 7292366
1-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-2,2-diphenylethanone
CID 122281267
1-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]-2-phenoxypropan-1-one
CID 16822756
2-phenoxy-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one
CID 71799914
(2R)-2-phenoxy-1-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 93477996
2-phenoxy-1-(4-pyridazin-3-ylpiperazin-1-yl)propan-1-one
CID 121060337
1-[4-(6-cyclopropylpyridazin-3-yl)piperazin-1-yl]-2-phenoxypropan-1-one
CID 122279328
1-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-2-ethylbutan-1-one
CID 122281083
1-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]ethanone
CID 122269137
2-phenoxy-1-[4-(6-pyridin-4-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one
CID 121058263
2-phenoxy-1-[4-(6-pyridin-3-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one
CID 52992436

Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenoxy-1-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-phenoxy-1-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]propan-1-one (CID 100753018) is (2S)-2-phenoxy-1-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-phenoxy-1-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-phenoxy-1-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]propan-1-one is C[C@H](Oc1ccccc1)C(=O)N1CCN(c2cc3c(nn2)CCCC3)CC1.
What is the InChIKey of (2S)-2-phenoxy-1-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]propan-1-one?
The InChIKey is WZROAVJRYMOFBV-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-16(27-18-8-3-2-4-9-18)21(26)25-13-11-24(12-14-25)20-15-17-7-5-6-10-19(17)22-23-20/h2-4,8-9,15-16H,5-7,10-14H2,1H3/t16-/m0/s1.
What are the key properties of (2S)-2-phenoxy-1-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]propan-1-one?
(2S)-2-phenoxy-1-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]propan-1-one has a molecular weight of 366.47 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenoxy-1-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 100753018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).