2-[2-[4-[(2S)-3-(1-ethynylcyclohexyl)oxy-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione

C29H35N3O4 — CID 30726265

IUPAC2-[2-[4-[(2S)-3-(1-ethynylcyclohexyl)oxy-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
SMILESC#CC1(OC[C@@H](O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)CCCCC1
InChIInChI=1S/C29H35N3O4/c1-2-29(12-4-3-5-13-29)36-21-23(33)20-31-16-14-30(15-17-31)18-19-32-27(34)24-10-6-8-22-9-7-11-25(26(22)24)28(32)35/h1,6-11,23,33H,3-5,12-21H2/t23-/m0/s1
InChIKeyMNYVWKHKCGOJOS-QHCPKHFHSA-N
MW489.62 g/mol
LogP2.77
Rot. Bonds8

About 2-[2-[4-[(2S)-3-(1-ethynylcyclohexyl)oxy-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione

2-[2-[4-[(2S)-3-(1-ethynylcyclohexyl)oxy-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 30726265) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is 2-[2-[4-[(2S)-3-(1-ethynylcyclohexyl)oxy-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-[(2S)-3-(1-ethynylcyclohexyl)oxy-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
PubChem CID30726265
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC Name2-[2-[4-[(2S)-3-(1-ethynylcyclohexyl)oxy-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
SMILESC#CC1(OC[C@@H](O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)CCCCC1
InChIInChI=1S/C29H35N3O4/c1-2-29(12-4-3-5-13-29)36-21-23(33)20-31-16-14-30(15-17-31)18-19-32-27(34)24-10-6-8-22-9-7-11-25(26(22)24)28(32)35/h1,6-11,23,33H,3-5,12-21H2/t23-/m0/s1
InChIKeyMNYVWKHKCGOJOS-QHCPKHFHSA-N
XLogP2.77
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 30652009
2-[2-[4-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 4580819
2-(2-piperidin-1-ylethyl)benzo[de]isoquinoline-1,3-dione
CID 3389100
2-[2-[4-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 30723563
2-[2-[4-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 4101267
(2S)-1-(4-benzylpiperazin-1-yl)-3-(1-ethynylcyclohexyl)oxypropan-2-ol
CID 30726256
2-[2-[4-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 5187268
1-(1-ethynylcyclohexyl)oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 16876951
2-[2-[4-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 30723556
2-[2-[4-[3-(4-tert-butylcyclohexyl)oxy-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione dichloride
CID 21237516
2-[2-[4-[(2S)-2-hydroxy-3-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 124754316
1-(4-ethylpiperazin-1-yl)-3-(1-ethynylcyclohexyl)oxypropan-2-ol;dihydrochloride
CID 16876949

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(2S)-3-(1-ethynylcyclohexyl)oxy-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-[4-[(2S)-3-(1-ethynylcyclohexyl)oxy-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (CID 30726265) is 2-[2-[4-[(2S)-3-(1-ethynylcyclohexyl)oxy-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-[4-[(2S)-3-(1-ethynylcyclohexyl)oxy-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-[4-[(2S)-3-(1-ethynylcyclohexyl)oxy-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is C#CC1(OC[C@@H](O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)CCCCC1.
What is the InChIKey of 2-[2-[4-[(2S)-3-(1-ethynylcyclohexyl)oxy-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is MNYVWKHKCGOJOS-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H35N3O4/c1-2-29(12-4-3-5-13-29)36-21-23(33)20-31-16-14-30(15-17-31)18-19-32-27(34)24-10-6-8-22-9-7-11-25(26(22)24)28(32)35/h1,6-11,23,33H,3-5,12-21H2/t23-/m0/s1.
What are the key properties of 2-[2-[4-[(2S)-3-(1-ethynylcyclohexyl)oxy-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
2-[2-[4-[(2S)-3-(1-ethynylcyclohexyl)oxy-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 489.62 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(2S)-3-(1-ethynylcyclohexyl)oxy-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 30726265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).