[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

C30H36ClN3O4 — CID 70537600

IUPAC[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
SMILESCl.O=C(Oc1ccc(C=CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc1)C1CCCc2ccccc21
InChIInChI=1S/C30H35N3O4.ClH/c34-28(33-20-18-31(19-21-33)22-29(35)32-16-3-4-17-32)15-12-23-10-13-25(14-11-23)37-30(36)27-9-5-7-24-6-1-2-8-26(24)27;/h1-2,6,8,10-15,27H,3-5,7,9,16-22H2;1H
InChIKeyXUHROWCTSVXPSJ-UHFFFAOYSA-N
MW538.09 g/mol
LogP3.91
Rot. Bonds6

About [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

[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 (PubChem CID 70537600) has the molecular formula C30H36ClN3O4 and a molecular weight of 538.09 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID70537600
Molecular FormulaC30H36ClN3O4
Molecular Weight538.09 g/mol
Exact Mass537.24
IUPAC Name[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
SMILESCl.O=C(Oc1ccc(C=CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc1)C1CCCc2ccccc21
InChIInChI=1S/C30H35N3O4.ClH/c34-28(33-20-18-31(19-21-33)22-29(35)32-16-3-4-17-32)15-12-23-10-13-25(14-11-23)37-30(36)27-9-5-7-24-6-1-2-8-26(24)27;/h1-2,6,8,10-15,27H,3-5,7,9,16-22H2;1H
InChIKeyXUHROWCTSVXPSJ-UHFFFAOYSA-N
XLogP3.91
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.09
LogP ≤ 53.91
H-Bond Donors ≤ 50
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-[4-oxo-2-(piperazine-1-carbonyl)-4-pyrrolidin-1-ylbut-1-enyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate;hydrochloride
CID 70522009
[4-[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]ethoxycarbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 13136792
[4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 13277315
1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-phenylphenyl)prop-2-en-1-one
CID 68776266
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-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 102603816
N-[4-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]prop-1-enyl]phenyl]acetamide
CID 78863171
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 39487618
2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetic acid;hydrochloride
CID 20840061
(E)-3-naphthalen-1-yl-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 39487682
2-[4-[(1R)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]-1,4-diazepan-1-yl]acetamide
CID 95584813
1,2,3,4-tetrahydronaphthalene-1-carbonyl 1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 87137453

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cl.O=C(Oc1ccc(C=CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc1)C1CCCc2ccccc21.
What is the InChIKey of [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?
The InChIKey is XUHROWCTSVXPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O4.ClH/c34-28(33-20-18-31(19-21-33)22-29(35)32-16-3-4-17-32)15-12-23-10-13-25(14-11-23)37-30(36)27-9-5-7-24-6-1-2-8-26(24)27;/h1-2,6,8,10-15,27H,3-5,7,9,16-22H2;1H.
What are the key properties of [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?
[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 has a molecular weight of 538.09 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 70537600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).