[4-[4-oxo-2-(piperazine-1-carbonyl)-4-pyrrolidin-1-ylbut-1-enyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate;hydrochloride

C30H36ClN3O4 — CID 70522009

IUPAC[4-[4-oxo-2-(piperazine-1-carbonyl)-4-pyrrolidin-1-ylbut-1-enyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate;hydrochloride
SMILESCl.O=C(Oc1ccc(C=C(CC(=O)N2CCCC2)C(=O)N2CCNCC2)cc1)C1CCCc2ccccc21
InChIInChI=1S/C30H35N3O4.ClH/c34-28(32-16-3-4-17-32)21-24(29(35)33-18-14-31-15-19-33)20-22-10-12-25(13-11-22)37-30(36)27-9-5-7-23-6-1-2-8-26(23)27;/h1-2,6,8,10-13,20,27,31H,3-5,7,9,14-19,21H2;1H
InChIKeyKYNICUXARKHXDH-UHFFFAOYSA-N
MW538.09 g/mol
LogP3.96
Rot. Bonds6

About [4-[4-oxo-2-(piperazine-1-carbonyl)-4-pyrrolidin-1-ylbut-1-enyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate;hydrochloride

[4-[4-oxo-2-(piperazine-1-carbonyl)-4-pyrrolidin-1-ylbut-1-enyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate;hydrochloride (PubChem CID 70522009) has the molecular formula C30H36ClN3O4 and a molecular weight of 538.09 g/mol. Its IUPAC name is [4-[4-oxo-2-(piperazine-1-carbonyl)-4-pyrrolidin-1-ylbut-1-enyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name[4-[4-oxo-2-(piperazine-1-carbonyl)-4-pyrrolidin-1-ylbut-1-enyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate;hydrochloride
PubChem CID70522009
Molecular FormulaC30H36ClN3O4
Molecular Weight538.09 g/mol
Exact Mass537.24
IUPAC Name[4-[4-oxo-2-(piperazine-1-carbonyl)-4-pyrrolidin-1-ylbut-1-enyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate;hydrochloride
SMILESCl.O=C(Oc1ccc(C=C(CC(=O)N2CCCC2)C(=O)N2CCNCC2)cc1)C1CCCc2ccccc21
InChIInChI=1S/C30H35N3O4.ClH/c34-28(32-16-3-4-17-32)21-24(29(35)33-18-14-31-15-19-33)20-22-10-12-25(13-11-22)37-30(36)27-9-5-7-23-6-1-2-8-26(23)27;/h1-2,6,8,10-13,20,27,31H,3-5,7,9,14-19,21H2;1H
InChIKeyKYNICUXARKHXDH-UHFFFAOYSA-N
XLogP3.96
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.09
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-1-enyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate;hydrochloride
CID 70537600
2-oxo-2-piperazin-1-yl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 62318149
2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-1-piperazin-1-ylethanone
CID 61017757
[4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 13277315
[4-[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]ethoxycarbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 13136792
1,2,3,4-tetrahydronaphthalene-1-carbonyl 1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 87137453
methanesulfonic acid;[4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 13277316
1-piperidin-1-yl-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethanone
CID 43410641
(2E)-4-(azepan-1-yl)-2-benzylidene-4-oxobutanoic acid
CID 139610719
2-(1,4-diazepan-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide;hydrochloride
CID 119905959
N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 46557813
1-[2-[methyl(1,2,3,4-tetrahydronaphthalene-1-carbonyl)amino]acetyl]piperidine-4-carboxylic acid
CID 119236130

Frequently Asked Questions

What is the IUPAC name of [4-[4-oxo-2-(piperazine-1-carbonyl)-4-pyrrolidin-1-ylbut-1-enyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate;hydrochloride?
The IUPAC name of [4-[4-oxo-2-(piperazine-1-carbonyl)-4-pyrrolidin-1-ylbut-1-enyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate;hydrochloride (CID 70522009) is [4-[4-oxo-2-(piperazine-1-carbonyl)-4-pyrrolidin-1-ylbut-1-enyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate;hydrochloride.
What is the SMILES notation for [4-[4-oxo-2-(piperazine-1-carbonyl)-4-pyrrolidin-1-ylbut-1-enyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate;hydrochloride?
The canonical SMILES for [4-[4-oxo-2-(piperazine-1-carbonyl)-4-pyrrolidin-1-ylbut-1-enyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate;hydrochloride is Cl.O=C(Oc1ccc(C=C(CC(=O)N2CCCC2)C(=O)N2CCNCC2)cc1)C1CCCc2ccccc21.
What is the InChIKey of [4-[4-oxo-2-(piperazine-1-carbonyl)-4-pyrrolidin-1-ylbut-1-enyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate;hydrochloride?
The InChIKey is KYNICUXARKHXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O4.ClH/c34-28(32-16-3-4-17-32)21-24(29(35)33-18-14-31-15-19-33)20-22-10-12-25(13-11-22)37-30(36)27-9-5-7-23-6-1-2-8-26(23)27;/h1-2,6,8,10-13,20,27,31H,3-5,7,9,14-19,21H2;1H.
What are the key properties of [4-[4-oxo-2-(piperazine-1-carbonyl)-4-pyrrolidin-1-ylbut-1-enyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate;hydrochloride?
[4-[4-oxo-2-(piperazine-1-carbonyl)-4-pyrrolidin-1-ylbut-1-enyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate;hydrochloride has a molecular weight of 538.09 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-oxo-2-(piperazine-1-carbonyl)-4-pyrrolidin-1-ylbut-1-enyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate;hydrochloride is sourced from PubChem (CID 70522009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).